Chemical : Potassium 3-sulphonatopropyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Casrn : 94159-70-3 |
MolName : Potassium 3-sulphonatopropyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate |
MolecularFormula : K.C20H31O6S |
Smiles : CC(C)(C)c1cc(CCC(OCCCS([O-])(=O)=O)=O)cc(C(C)(C)C)c1O.[K+] |
InChI : InChI=1S/C20H32O6S.K/c1-19(2,3)15-12-14(13-16(18(15)22)20(4,5)6)8-9-17(21)26-10-7-11-27(23,24)25;/h12-13,22H,7-11H2,1-6H3,(H,23,24,25);/q;+1/p-1 |
InChIK : NWVSKTMYVSTIIO-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1da6a593f72e23b3 |
TotalMolweight : 438.624 |
Molweight : 399.526 |
MonoisotopicMass : 399.184135 |
CLogP : 2.156 |
CLogS : -3.81 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 306.65 |
Relative PSA : 0.25762 |
PolarSurfaceArea : 112.11 |
Druglikeness : -31.382 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51852 |
Molecula Flexibility : 0.67301 |
Molecular Complexity : 0.70389 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 17 |
Symmetricatoms : 9 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
2 Click to Load Molecule - Potassium 3-sulphonatopropyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
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