4-chloro-8,8-dioxo-8λ6-thia-1,9-diazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5,9-tetraene-5-carboxylic acid

• ChemBase ID: 233721
• Molecular Formular: C13H13ClN2O4S
• Molecular Mass: 328.77132
• Monoisotopic Mass: 328.02845559
• SMILES: S1(=O)(=O)N=C2N(c3c1cc(c(c3)Cl)C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
• InChI: InChI=1S/C13H13ClN2O4S/c14-9-7-10-11(6-8(9)13(17)18)21(19,20)15-12-4-2-1-3-5-16(10)12/h6-7H,1-5H2,(H,17,18)
• InChIKey: JKAFRKLYSXEOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8,8-dioxo-8λ^6-thia-1,9-diazatricyclo[8.5.0.0^2,^7]pentadeca-2(7),3,5,9-tetraene-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-8,8-dioxo-8λ^6-thia-1,9-diazatricyclo[8.5.0.0^2,^7]pentadeca-2(7),3,5,9-tetraene-5-carboxylic acid
• Synonyms: 2-chloro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid 5,5-dioxide

Database IDs

• MDL Number: MFCD05263165
• PubChem SID: 164289631
• PubChem CID: 2113324

CALCULATED PROPERTIES

• Acid pKa: 3.2945046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24721166
• LogD (pH = 7.4): -1.4830544
• Log P: 1.9451424
• Molar Refractivity: 78.4291 cm^3
• Polarizability: 30.30636 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.602

Product Information

• Purity: 95%