2-[4-(ethanesulfonyl)phenyl]acetic acid

• ChemBase ID: 269964
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1ccc(CC(=O)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H12O4S/c1-2-15(13,14)9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: FJOLLUNLZJLQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethanesulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(ethanesulfonyl)phenyl]acetic acid
• Synonyms: 2-[4-(ethanesulfonyl)phenyl]acetic acid; 2-(4-(Ethylsulfonyl)phenyl)acetic acid

Database IDs

• CAS Number: 383135-47-5
• MDL Number: MFCD02664818
• PubChem SID: 164325874
• PubChem CID: 4329829

CALCULATED PROPERTIES

• Acid pKa: 3.414755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1131579
• LogD (pH = 7.4): -2.438839
• Log P: 0.96029985
• Molar Refractivity: 56.0348 cm^3
• Polarizability: 22.394575 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%; 95+%