5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-sulfonyl chloride

• ChemBase ID: 124761
• Molecular Formular: C13H14ClNO2S
• Molecular Mass: 283.77376
• Monoisotopic Mass: 283.04337737
• SMILES: S(=O)(=O)(c1cc2c3c([nH]c2cc1)CCCCC3)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C13H14ClNO2S/c14-18(16,17)9-6-7-13-11(8-9)10-4-2-1-3-5-12(10)15-13/h6-8,15H,1-5H2
• InChIKey: ZLXRXUUYEGNTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-sulfonyl chloride
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-sulfonyl chloride
• Synonyms: 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonyl chloride

Database IDs

• PubChem SID: 162219114
• PubChem CID: 52997039

CALCULATED PROPERTIES

• Acid pKa: 16.277836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6792274
• LogD (pH = 7.4): 3.6792274
• Log P: 3.6792274
• Molar Refractivity: 73.4534 cm^3
• Polarizability: 29.86698 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true