4-[(5-bromothiophen-2-yl)sulfonyl]oxane

• ChemBase ID: 52764
• Molecular Formular: C9H11BrO3S2
• Molecular Mass: 311.21584
• Monoisotopic Mass: 309.93329821
• SMILES: c1(ccc(s1)Br)S(=O)(=O)C1CCOCC1
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)C1CCOCC1
• InChI: InChI=1S/C9H11BrO3S2/c10-8-1-2-9(14-8)15(11,12)7-3-5-13-6-4-7/h1-2,7H,3-6H2
• InChIKey: VLYACEDELDRFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromothiophen-2-yl)sulfonyl]oxane
• IUPAC Traditional name: 4-(5-bromothiophen-2-ylsulfonyl)oxane
• Synonyms: 4-(5-Bromothiophen-2-ylsulfonyl)tetrahydro-2H-pyran

Database IDs

• MDL Number: MFCD17011887
• PubChem SID: 162057527
• PubChem CID: 49758027

CALCULATED PROPERTIES

• Acid pKa: 18.169674
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9603055
• LogD (pH = 7.4): 1.9603055
• Log P: 1.9603055
• Molar Refractivity: 61.4195 cm^3
• Polarizability: 25.406317 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%