2-(2-phenylethenesulfonyl)acetic acid

• ChemBase ID: 85513
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: S(=O)(=O)(CC(=O)O)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)CS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H10O4S/c11-10(12)8-15(13,14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)
• InChIKey: WCOXFTGMNJJABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethenesulfonyl)acetic acid
• IUPAC Traditional name: (2-phenylethenesulfonyl)acetic acid
• Synonyms: 2-(Styrylsulphonyl)acetic acid

Database IDs

• CAS Number: 102154-41-6
• MDL Number: MFCD00068079
• PubChem SID: 162072629
• PubChem CID: 5702438

CALCULATED PROPERTIES

• Acid pKa: 3.567579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9575528
• LogD (pH = 7.4): -2.3850143
• Log P: 0.9690661
• Molar Refractivity: 55.6737 cm^3
• Polarizability: 22.25362 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true