4-methyl-1,1,3-trioxo-3,4-dihydro-2H-1$l^{6},4-benzothiazine-7-sulfonyl chloride

• ChemBase ID: 74690
• Molecular Formular: C9H8ClNO5S2
• Molecular Mass: 309.74652
• Monoisotopic Mass: 308.95324204
• SMILES: S1(=O)(=O)c2cc(ccc2N(C(=O)C1)C)S(=O)(=O)Cl
• Canonical SMILES: O=C1CS(=O)(=O)c2c(N1C)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO5S2/c1-11-7-3-2-6(18(10,15)16)4-8(7)17(13,14)5-9(11)12/h2-4H,5H2,1H3
• InChIKey: RYZBBRMPPLMVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,1,3-trioxo-3,4-dihydro-2H-1$l^{6},4-benzothiazine-7-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-1,1,3-trioxo-2H-1$l^{6},4-benzothiazine-7-sulfonyl chloride
• Synonyms: 7-(Chlorosulphonyl)-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzothiazine 1,1-dioxide; 3,4-Dihydro-4-methyl-3-oxo-2H-1,4-benzothiazine-7-sulphonyl chloride 1,1-dioxide

Database IDs

• MDL Number: MFCD07774178
• PubChem SID: 162039609
• PubChem CID: 44118772

CALCULATED PROPERTIES

• Acid pKa: 9.634965
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.019498713
• LogD (pH = 7.4): 0.017013036
• Log P: 0.019530497
• Molar Refractivity: 65.4266 cm^3
• Polarizability: 26.756947 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant