3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonyl chloride

• ChemBase ID: 123491
• Molecular Formular: C8H6ClNO3S2
• Molecular Mass: 263.72114
• Monoisotopic Mass: 262.94776274
• SMILES: S(=O)(=O)(c1cc2NC(=O)CSc2cc1)Cl
• Canonical SMILES: O=C1CSc2c(N1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO3S2/c9-15(12,13)5-1-2-7-6(3-5)10-8(11)4-14-7/h1-3H,4H2,(H,10,11)
• InChIKey: FEXJVEZCIWUQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzothiazine-6-sulfonyl chloride
• Synonyms: 3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-sulfonyl chloride

Database IDs

• PubChem SID: 162217844
• PubChem CID: 21873756

CALCULATED PROPERTIES

• Acid pKa: 12.373573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1754714
• LogD (pH = 7.4): 1.1754671
• Log P: 1.1754714
• Molar Refractivity: 61.4626 cm^3
• Polarizability: 23.692284 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true