tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate

• ChemBase ID: 180341
• Molecular Formular: C13H14ClNO4S
• Molecular Mass: 315.77256
• Monoisotopic Mass: 315.03320661
• SMILES: n1(c(cc2ccccc12)S(=O)(=O)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1c2ccccc2cc1S(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C13H14ClNO4S/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)20(14,17)18/h4-8H,1-3H3
• InChIKey: SMXOBRJVBAHYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(chlorosulfonyl)indole-1-carboxylate
• Synonyms: tert-Butyl 2-(chlorosulfonyl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 872983-77-2
• PubChem SID: 164236251
• PubChem CID: 53439194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1006618
• LogD (pH = 7.4): 3.1006618
• Log P: 3.1006618
• Molar Refractivity: 75.2915 cm^3
• Polarizability: 31.55445 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true