4-hydroxy-N-(3-methylbutyl)benzene-1-sulfonamide

• ChemBase ID: 244613
• Molecular Formular: C11H17NO3S
• Molecular Mass: 243.32258
• Monoisotopic Mass: 243.09291441
• SMILES: S(=O)(=O)(c1ccc(cc1)O)NCCC(C)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C11H17NO3S/c1-9(2)7-8-12-16(14,15)11-5-3-10(13)4-6-11/h3-6,9,12-13H,7-8H2,1-2H3
• InChIKey: BWQRHVMYLTZEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(3-methylbutyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-hydroxy-N-(3-methylbutyl)benzenesulfonamide
• Synonyms: 4-hydroxy-N-(3-methylbutyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11164656
• PubChem SID: 164300523
• PubChem CID: 22047878

CALCULATED PROPERTIES

• Acid pKa: 8.30121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1096249
• LogD (pH = 7.4): 2.059357
• Log P: 2.1103055
• Molar Refractivity: 63.5157 cm^3
• Polarizability: 25.427092 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%