6-methanesulfonyl-1-(oxiran-2-ylmethoxy)-1H-indole

• ChemBase ID: 12328
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: n1(ccc2ccc(cc12)S(=O)(=O)C)OCC1OC1
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)n(OCC1CO1)cc2
• InChI: InChI=1S/C12H13NO4S/c1-18(14,15)11-3-2-9-4-5-13(12(9)6-11)17-8-10-7-16-10/h2-6,10H,7-8H2,1H3
• InChIKey: NDVMFMDJQZWZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1-(oxiran-2-ylmethoxy)-1H-indole
• IUPAC Traditional name: 6-methanesulfonyl-1-(oxiran-2-ylmethoxy)indole
• Synonyms: 6-(Methylsulfonyl)-1-(oxiran-2-ylmethoxy)-1H-indole; 6-(Methylsulphonyl)-1-(oxiran-2-ylmethoxy)-1H-indole

Database IDs

• CAS Number: 849924-91-0
• MDL Number: MFCD00203135
• PubChem SID: 160975635
• PubChem CID: 2761116

CALCULATED PROPERTIES

• Acid pKa: 19.680134
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45923865
• LogD (pH = 7.4): 0.45923865
• Log P: 0.45923865
• Molar Refractivity: 67.5504 cm^3
• Polarizability: 27.694656 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false