2-(4-methoxybenzenesulfonyl)acetic acid

• ChemBase ID: 31285
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: S(=O)(=O)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)CC(=O)O
• InChI: InChI=1S/C9H10O5S/c1-14-7-2-4-8(5-3-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: ULPRUSMQMAGYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonyl)acetic acid
• IUPAC Traditional name: (4-methoxybenzenesulfonyl)acetic acid
• Synonyms: (4-Methoxy-benzenesulfonyl)-acetic acid

Database IDs

• CAS Number: 3937-99-3
• MDL Number: MFCD07364114
• PubChem SID: 160994592
• PubChem CID: 6496751

CALCULATED PROPERTIES

• Acid pKa: 2.8604867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9974424
• LogD (pH = 7.4): -2.8985572
• Log P: 0.5904341
• Molar Refractivity: 52.3604 cm^3
• Polarizability: 21.303455 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%