4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl chloride

• ChemBase ID: 123596
• Molecular Formular: C9H8ClNO3S2
• Molecular Mass: 277.74772
• Monoisotopic Mass: 276.9634128
• SMILES: S(=O)(=O)(c1cc2NC(=O)CCSc2cc1)Cl
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S2/c10-16(13,14)6-1-2-8-7(5-6)11-9(12)3-4-15-8/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: OGMMNAJRZGGJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl chloride
• IUPAC Traditional name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
• Synonyms: 4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepine-7-sulfonyl chloride; 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonyl chloride

Database IDs

• CAS Number: 443955-61-1
• MDL Number: MFCD13176389
• PubChem SID: 162217949
• PubChem CID: 18454507

CALCULATED PROPERTIES

• Acid pKa: 12.7446995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6200402
• LogD (pH = 7.4): 1.6200383
• Log P: 1.6200402
• Molar Refractivity: 66.0636 cm^3
• Polarizability: 25.510977 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true