3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid

C22H20O5S — CID 87615156

IUPAC3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CC(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O5S/c1-16-12-13-20(28(25,26)27)14-18(16)15-22(24,19-10-6-3-7-11-19)21(23)17-8-4-2-5-9-17/h2-14,24H,15H2,1H3,(H,25,26,27)
InChIKeyMYTCVSWALLGJSZ-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.55
Rot. Bonds6

About 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid

3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid (PubChem CID 87615156) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid
PubChem CID87615156
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CC(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O5S/c1-16-12-13-20(28(25,26)27)14-18(16)15-22(24,19-10-6-3-7-11-19)21(23)17-8-4-2-5-9-17/h2-14,24H,15H2,1H3,(H,25,26,27)
InChIKeyMYTCVSWALLGJSZ-UHFFFAOYSA-N
XLogP3.55
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;2,3-dihydroxy-1,2-diphenylpropan-1-one
CID 174475774
3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
CID 144910591
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
4-methyl-3-prop-2-enylbenzenesulfonic acid
CID 52911067
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
CID 87378552
CID 87378552
(2-hydroxy-3-oxo-2,3-diphenylpropyl) N-methylsulfamate
CID 100918521
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid (CID 87615156) is 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CC(O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid?
The InChIKey is MYTCVSWALLGJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-16-12-13-20(28(25,26)27)14-18(16)15-22(24,19-10-6-3-7-11-19)21(23)17-8-4-2-5-9-17/h2-14,24H,15H2,1H3,(H,25,26,27).
What are the key properties of 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid?
3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid has a molecular weight of 396.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-oxo-2,3-diphenylpropyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87615156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).