1-cyclopropanecarbonyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 19287
• Molecular Formular: C12H12ClNO3S
• Molecular Mass: 285.74658
• Monoisotopic Mass: 285.02264193
• SMILES: N1(C(=O)C2CC2)c2c(cc(S(=O)(=O)Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)S(=O)(=O)Cl)C1CC1
• InChI: InChI=1S/C12H12ClNO3S/c13-18(16,17)10-3-4-11-9(7-10)5-6-14(11)12(15)8-1-2-8/h3-4,7-8H,1-2,5-6H2
• InChIKey: QZQRQRONDFXNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-cyclopropanecarbonyl-2,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 1-Cyclopropanecarbonyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD08687522
• PubChem SID: 160982594
• PubChem CID: 20109462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.84101
• LogD (pH = 7.4): 1.84101
• Log P: 1.84101
• Molar Refractivity: 68.9399 cm^3
• Polarizability: 27.218443 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false