Chemical : 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt
Casrn : 10433-41-7 |
MolName : 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt |
MolecularFormula : K.C10H9O7S |
Smiles : COC(c1cc(S([O-])(=O)=O)cc(C(OC)=O)c1)=O.[K+] |
InChI : InChI=1S/C10H10O7S.K/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1 |
InChIK : FJIZBDJKYXYPAE-UHFFFAOYSA-M |
CanonicalSyTyLFy : 268f00c4c5d29e9b |
TotalMolweight : 312.338 |
Molweight : 273.24 |
MonoisotopicMass : 273.0069 |
CLogP : -1.9913 |
CLogS : -0.504 |
H Acceptors : 7 |
TotalSurfaceArea : 189.39 |
Relative PSA : 0.46961 |
PolarSurfaceArea : 118.18 |
Druglikeness : -18.3 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.49412 |
Molecular Complexity : 0.71956 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 7 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
2 Click to Load Molecule - 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt
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