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

• ChemBase ID: 279691
• Molecular Formular: C12H16ClNO4S2
• Molecular Mass: 337.84274
• Monoisotopic Mass: 337.02092768
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(S(=O)(=O)Cl)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)S(=O)(=O)Cl)N1CCCCCC1
• InChI: InChI=1S/C12H16ClNO4S2/c13-19(15,16)11-6-5-7-12(10-11)20(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2
• InChIKey: HNDYNMXDKGPIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 3-(azepan-1-ylsulfonyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444778
• PubChem SID: 164335601
• PubChem CID: 16228216

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: 32.06264 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%