2-bromo-5-cyclopropylmethanesulfonylthiophene

• ChemBase ID: 52763
• Molecular Formular: C8H9BrO2S2
• Molecular Mass: 281.18986
• Monoisotopic Mass: 279.92273353
• SMILES: c1(ccc(s1)Br)S(=O)(=O)CC1CC1
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C8H9BrO2S2/c9-7-3-4-8(12-7)13(10,11)5-6-1-2-6/h3-4,6H,1-2,5H2
• InChIKey: MFRNAKCNIDFVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-cyclopropylmethanesulfonylthiophene
• IUPAC Traditional name: 2-bromo-5-cyclopropylmethanesulfonylthiophene
• Synonyms: 2-Bromo-5-(cyclopropylmethylsulfonyl)thiophene

Database IDs

• MDL Number: MFCD17011886
• PubChem SID: 162057526
• PubChem CID: 49758026

CALCULATED PROPERTIES

• Log P: 2.6275074
• Molar Refractivity: 54.969 cm^3
• Polarizability: 22.827177 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6275074
• LogD (pH = 7.4): 2.6275074

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%