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

• ChemBase ID: 243444
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: S(=O)(=O)(c1ccc(CC(=O)O)cc1)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H12O5S/c11-5-6-16(14,15)9-3-1-8(2-4-9)7-10(12)13/h1-4,11H,5-7H2,(H,12,13)
• InChIKey: KRYXNCBLESBTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12170872
• PubChem SID: 164299354
• PubChem CID: 43440428

CALCULATED PROPERTIES

• Acid pKa: 3.2721078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2959013
• LogD (pH = 7.4): -3.5184705
• Log P: -0.086610146
• Molar Refractivity: 57.1649 cm^3
• Polarizability: 23.068619 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.694

Product Information

• Purity: 95%