Chemical : (1,4-Phenylene)bis({4-[(4-hydroxyphenyl)sulfanyl]phenyl}methanone)
Casrn : 112755-18-7 |
MolName : (1,4-Phenylene)bis({4-[(4-hydroxyphenyl)sulfanyl]phenyl}methanone) |
MolecularFormula : C32H22O4S2 |
Smiles : Oc(cc1)ccc1Sc(cc1)ccc1C(c(cc1)ccc1C(c(cc1)ccc1Sc(cc1)ccc1O)=O)=O |
InChI : InChI=1S/C32H22O4S2/c33-25-9-17-29(18-10-25)37-27-13-5-23(6-14-27)31(35)21-1-2-22(4-3-21)32(36)24-7-15-28(16-8-24)38-30-19-11-26(34)12-20-30/h1-20,33-34H |
InChIK : MEZKVECQSYEUMG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 69ee69736c2f2057 |
TotalMolweight : 534.655 |
Molweight : 534.655 |
MonoisotopicMass : 534.09595 |
CLogP : 6.8704 |
CLogS : -8.796 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 395.48 |
Relative PSA : 0.22064 |
PolarSurfaceArea : 125.2 |
Druglikeness : -0.46776 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68421 |
Molecula Flexibility : 0.55084 |
Molecular Complexity : 0.77749 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 30 |
Sp3Atoms : 4 |
Symmetricatoms : 24 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
2 Click to Load Molecule - (1,4-Phenylene)bis({4-[(4-hydroxyphenyl)sulfanyl]phenyl}methanone)
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