4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonyl chloride

• ChemBase ID: 247963
• Molecular Formular: C10H10ClNO4S
• Molecular Mass: 275.7087
• Monoisotopic Mass: 275.00190649
• SMILES: S(=O)(=O)(c1cc2C(=O)N(CCOc2cc1)C)Cl
• Canonical SMILES: CN1CCOc2c(C1=O)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO4S/c1-12-4-5-16-9-3-2-7(17(11,14)15)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3
• InChIKey: ZDBJZZVZWUEIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-sulfonyl chloride
• Synonyms: 4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonyl chloride

Database IDs

• PubChem SID: 164303873
• PubChem CID: 71758346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.888345
• LogD (pH = 7.4): 0.88834506
• Log P: 0.88834506
• Molar Refractivity: 63.6182 cm^3
• Polarizability: 24.828926 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.995

Product Information

• Purity: 95%