2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride

• ChemBase ID: 18559
• Molecular Formular: C7H4ClNO3S2
• Molecular Mass: 249.69456
• Monoisotopic Mass: 248.93211267
• SMILES: S(=O)(=O)(c1cc2sc(=O)[nH]c2cc1)Cl
• Canonical SMILES: O=c1[nH]c2c(s1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO3S2/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: XTLMRZGHSSZIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride
• IUPAC Traditional name: 2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride
• Synonyms: 2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride; 2-Oxo-2,3-dihydro-benzothiazole-6-sulfonyl chloride

Database IDs

• CAS Number: 62425-99-4
• MDL Number: MFCD20502464; MFCD03033469
• PubChem SID: 160981866
• PubChem CID: 4912765

CALCULATED PROPERTIES

• Acid pKa: 10.85903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9358157
• LogD (pH = 7.4): 1.9356741
• Log P: 1.9358175
• Molar Refractivity: 56.9017 cm^3
• Polarizability: 21.894268 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false