4-(4-methoxybenzenesulfonamido)butanoic acid

• ChemBase ID: 57916
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCCC(=O)O
• InChI: InChI=1S/C11H15NO5S/c1-17-9-4-6-10(7-5-9)18(15,16)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• InChIKey: LEAPXZPMNOGTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(4-methoxybenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(4-Methoxyphenyl)sulfonyl]amino}butanoic acid; 4-(4-methoxyphenylsulfonamido)butanoic acid

Database IDs

• MDL Number: MFCD02331432
• PubChem SID: 162062679
• PubChem CID: 1637127

CALCULATED PROPERTIES

• Acid pKa: 3.3430219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4930186
• LogD (pH = 7.4): -2.768028
• Log P: 0.64893866
• Molar Refractivity: 65.1148 cm^3
• Polarizability: 26.109314 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false