5-tert-butylthiophene-2-sulfonyl chloride

• ChemBase ID: 241826
• Molecular Formular: C8H11ClO2S2
• Molecular Mass: 238.75474
• Monoisotopic Mass: 237.98889927
• SMILES: S(=O)(=O)(c1sc(cc1)C(C)(C)C)Cl
• Canonical SMILES: CC(c1ccc(s1)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C8H11ClO2S2/c1-8(2,3)6-4-5-7(12-6)13(9,10)11/h4-5H,1-3H3
• InChIKey: JWHLHIKHBZVZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-tert-butylthiophene-2-sulfonyl chloride
• Synonyms: 5-tert-butylthiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200289
• PubChem SID: 164297736
• PubChem CID: 21845564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5434825
• LogD (pH = 7.4): 3.5434825
• Log P: 3.5434825
• Molar Refractivity: 54.9679 cm^3
• Polarizability: 22.414389 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%