methyl 3-(chlorosulfonyl)-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 244817
• Molecular Formular: C11H10ClNO4S
• Molecular Mass: 287.7194
• Monoisotopic Mass: 287.00190649
• SMILES: c1(c(n(c2c1cccc2)C)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1n(C)c2c(c1S(=O)(=O)Cl)cccc2
• InChI: InChI=1S/C11H10ClNO4S/c1-13-8-6-4-3-5-7(8)10(18(12,15)16)9(13)11(14)17-2/h3-6H,1-2H3
• InChIKey: BFKXBULCRVHVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-1-methylindole-2-carboxylate
• Synonyms: methyl 3-(chlorosulfonyl)-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD22741254
• PubChem SID: 164300727
• PubChem CID: 71757592

CALCULATED PROPERTIES

• Log P: 2.1654649
• Molar Refractivity: 68.1382 cm^3
• Polarizability: 27.815525 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1654649
• LogD (pH = 7.4): 2.1654649

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%