2-(4-methoxybenzenesulfonamido)acetic acid

• ChemBase ID: 14741
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: c1(S(=O)(=O)NCC(=O)O)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C9H11NO5S/c1-15-7-2-4-8(5-3-7)16(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: YMPHCYPWPATWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-methoxybenzenesulfonamidoacetic acid
• Synonyms: (4-Methoxy-benzenesulfonylamino)-acetic acid; {[(4-methoxyphenyl)sulfonyl]amino}acetic acid

Database IDs

• CAS Number: 13029-74-8
• MDL Number: MFCD02331378
• PubChem SID: 160978048
• PubChem CID: 705710

CALCULATED PROPERTIES

• Acid pKa: 2.5810544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7009776
• LogD (pH = 7.4): -3.3848004
• Log P: 0.12326469
• Molar Refractivity: 55.6604 cm^3
• Polarizability: 22.468996 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Partition Coefficient: 0.462
• Hydrophobicity(logP): 0.966

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%