1-methyl-1H-indole-4-sulfonyl chloride

• ChemBase ID: 92188
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: n1(C)ccc2c1cccc2S(=O)(=O)Cl
• Canonical SMILES: Cn1ccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO2S/c1-11-6-5-7-8(11)3-2-4-9(7)14(10,12)13/h2-6H,1H3
• InChIKey: HFWFOJFQXZBLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-4-sulfonyl chloride
• IUPAC Traditional name: 1-methylindole-4-sulfonyl chloride
• Synonyms: 1-methyl-1H-indole-4-sulfonyl chloride; 4-(Chlorosulphonyl)-1-methyl-1H-indole; 1-Methyl-1H-indole-4-sulphonyl chloride 97%

Database IDs

• CAS Number: 876316-36-8
• MDL Number: MFCD08690260
• PubChem SID: 162078886
• PubChem CID: 18525782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.241987
• LogD (pH = 7.4): 2.241987
• Log P: 2.241987
• Molar Refractivity: 56.2354 cm^3
• Polarizability: 23.321892 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%