4-(butane-1-sulfonamido)benzoic acid

• ChemBase ID: 257392
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H15NO4S/c1-2-3-8-17(15,16)12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• InChIKey: WSALSUOCAIDWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butane-1-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(butane-1-sulfonamido)benzoic acid
• Synonyms: 4-[(butylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09049184
• PubChem SID: 164313302
• PubChem CID: 16776736

CALCULATED PROPERTIES

• Acid pKa: 4.4983068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43844038
• LogD (pH = 7.4): -1.3284637
• Log P: 1.4800562
• Molar Refractivity: 63.9948 cm^3
• Polarizability: 25.38587 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%