6-chloro-2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione

• ChemBase ID: 67366
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: S1(=O)(=O)N(c2c(C(c3c1cc(cc3)Cl)O)cccc2)C
• Canonical SMILES: Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2O)cccc1
• InChI: InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3
• InChIKey: KBRSJPHSCOAFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione; 6-chloro-2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9,9-dione; 6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• IUPAC Traditional name: 6-chloro-2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione; 6-chloro-2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9,9-dione; 6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• Synonyms: 3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide; 3-Chloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c,f][1,2]thiazepine

Database IDs

• CAS Number: 26723-60-4
• MDL Number: MFCD07368144
• PubChem SID: 162033101
• PubChem CID: 14950939

CALCULATED PROPERTIES

• Acid pKa: 13.172855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3322763
• LogD (pH = 7.4): 2.3322756
• Log P: 2.3322763
• Molar Refractivity: 77.6324 cm^3
• Polarizability: 30.655132 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%