azepane-1-sulfonyl chloride

• ChemBase ID: 120996
• Molecular Formular: C6H12ClNO2S
• Molecular Mass: 197.68298
• Monoisotopic Mass: 197.02772731
• SMILES: S(=O)(=O)(N1CCCCCC1)Cl
• Canonical SMILES: ClS(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C6H12ClNO2S/c7-11(9,10)8-5-3-1-2-4-6-8/h1-6H2
• InChIKey: XLZNMEMFFRNANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-1-sulfonyl chloride
• IUPAC Traditional name: azepane-1-sulfonyl chloride
• Synonyms: azepane-1-sulfonyl chloride; 1-azepanesulfonyl chloride

Database IDs

• CAS Number: 41483-72-1
• MDL Number: MFCD08444495
• PubChem SID: 162215349
• PubChem CID: 16227387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0912553
• LogD (pH = 7.4): 1.0912553
• Log P: 1.0912553
• Molar Refractivity: 45.4143 cm^3
• Polarizability: 18.364128 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%