5-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 89402
• Molecular Formular: C7H4ClNO3S2
• Molecular Mass: 249.69456
• Monoisotopic Mass: 248.93211267
• SMILES: s1c(ccc1S(=O)(=O)Cl)c1ccno1
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1ccno1
• InChI: InChI=1S/C7H4ClNO3S2/c8-14(10,11)7-2-1-6(13-7)5-3-4-9-12-5/h1-4H
• InChIKey: SSGKBJJYLTYNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(isoxazol-5-yl)thiophene-2-sulfonyl chloride; 5-isoxazol-5-ylthiophene-2-sulfonyl chloride; 5-(5-isoxazolyl)-2-thiophenesulfonyl chloride; 5-(Isoxazol-5-yl)thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 551930-53-1
• MDL Number: MFCD02187482
• PubChem SID: 162076282
• PubChem CID: 2795330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7944642
• LogD (pH = 7.4): 1.7944647
• Log P: 1.7944647
• Molar Refractivity: 52.7577 cm^3
• Polarizability: 22.143238 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: Tech