3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one

C22H22O5S — CID 144910591

IUPAC3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
SMILESCc1ccc(S(O)(O)OCC(O)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22O5S/c1-17-12-14-20(15-13-17)28(25,26)27-16-22(24,19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18/h2-15,24-26H,16H2,1H3
InChIKeyKIKNCIBAVGYBHM-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.81
Rot. Bonds7

About 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one

3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one (PubChem CID 144910591) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one.

Molecular Properties

Compound Name3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
PubChem CID144910591
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
SMILESCc1ccc(S(O)(O)OCC(O)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22O5S/c1-17-12-14-20(15-13-17)28(25,26)27-16-22(24,19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18/h2-15,24-26H,16H2,1H3
InChIKeyKIKNCIBAVGYBHM-UHFFFAOYSA-N
XLogP4.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986
(2-hydroxy-3-oxo-2,3-diphenylpropyl) N-methylsulfamate
CID 100918521
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid
CID 87615156
benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
CID 174475774
(2R)-2-amino-2-(4-methylphenyl)-1,2-diphenylethanone
CID 102359954
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one?
The IUPAC name of 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one (CID 144910591) is 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one.
What is the SMILES notation for 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one?
The canonical SMILES for 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one is Cc1ccc(S(O)(O)OCC(O)(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one?
The InChIKey is KIKNCIBAVGYBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-17-12-14-20(15-13-17)28(25,26)27-16-22(24,19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18/h2-15,24-26H,16H2,1H3.
What are the key properties of 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one?
3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one has a molecular weight of 398.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one is sourced from PubChem (CID 144910591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).