2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid

C15H14O5S — CID 18122

IUPAC2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid
SMILESO=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C15H14O5S/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H,18,19,20)
InChIKeyBBOVNTVXPJNSIQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.67
Rot. Bonds5

About 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid

2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid (PubChem CID 18122) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid
PubChem CID18122
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid
SMILESO=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C15H14O5S/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H,18,19,20)
InChIKeyBBOVNTVXPJNSIQ-UHFFFAOYSA-N
XLogP1.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid (CID 18122) is 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid is O=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid?
The InChIKey is BBOVNTVXPJNSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H,18,19,20).
What are the key properties of 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid?
2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid has a molecular weight of 306.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 18122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).