4-(butane-1-sulfonamido)benzene-1-sulfonyl chloride

• ChemBase ID: 277431
• Molecular Formular: C10H14ClNO4S2
• Molecular Mass: 311.80546
• Monoisotopic Mass: 311.00527761
• SMILES: S(=O)(=O)(c1ccc(NS(=O)(=O)CCCC)cc1)Cl
• Canonical SMILES: CCCCS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H14ClNO4S2/c1-2-3-8-17(13,14)12-9-4-6-10(7-5-9)18(11,15)16/h4-7,12H,2-3,8H2,1H3
• InChIKey: QQSFHDRQHLTCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butane-1-sulfonamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(butane-1-sulfonamido)benzenesulfonyl chloride
• Synonyms: 4-(butane-1-sulfonamido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09817160
• PubChem SID: 164333341
• PubChem CID: 18070126

CALCULATED PROPERTIES

• Acid pKa: 8.036278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7676588
• LogD (pH = 7.4): 1.689793
• Log P: 1.7687763
• Molar Refractivity: 70.9328 cm^3
• Polarizability: 29.153418 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%