2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 17301
• Molecular Formular: C7H4ClNO4S
• Molecular Mass: 233.62896
• Monoisotopic Mass: 232.95495629
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1)Cl
• Canonical SMILES: O=c1[nH]c2c(o1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: IBHCNMJSVDRBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 2-Oxo-2,3-dihydro-benzooxazole-6-sulfonyl chloride; 6-(Chlorosulphonyl)-2,3-dihydro-2-oxo-1,3-benzoxazole; 2,3-Dihydro-2-oxo-1,3-benzoxazole-6-sulphonyl chloride; 2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride; 2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonyl chloride; 2-oxo-2,3-dihydrobenzooxazole-6-sulfonyl chloride

Database IDs

• CAS Number: 27685-90-1
• MDL Number: MFCD20502964; MFCD03001119
• PubChem SID: 160980608
• PubChem CID: 119698

CALCULATED PROPERTIES

• Acid pKa: 9.203283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2778479
• LogD (pH = 7.4): 1.2714918
• Log P: 1.2779297
• Molar Refractivity: 50.4584 cm^3
• Polarizability: 19.577177 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C; 190-192°C
• Hydrophobicity(logP): -0.814

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%