4-(azepane-1-sulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 279967
• Molecular Formular: C12H16ClNO4S2
• Molecular Mass: 337.84274
• Monoisotopic Mass: 337.02092768
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)Cl)N1CCCCCC1
• InChI: InChI=1S/C12H16ClNO4S2/c13-19(15,16)11-5-7-12(8-6-11)20(17,18)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2
• InChIKey: QXWSQILZGKVQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(azepane-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-(azepan-1-ylsulfonyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08445133
• PubChem SID: 164335877
• PubChem CID: 16228550

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2678666
• LogD (pH = 7.4): 2.2678666
• Log P: 2.2678666
• Molar Refractivity: 78.9465 cm^3
• Polarizability: 32.0633 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%