(Z)-3-[(4-chlorobenzenesulfonyl)methyl]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 297529
• Molecular Formular: C14H13ClN2O3S
• Molecular Mass: 324.78262
• Monoisotopic Mass: 324.03354097
• SMILES: c1cc(cc(c1)/C(=N/O)/N)CS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: O/N=C(/c1cccc(c1)CS(=O)(=O)c1ccc(cc1)Cl)\N
• InChI: InChI=1S/C14H13ClN2O3S/c15-12-4-6-13(7-5-12)21(19,20)9-10-2-1-3-11(8-10)14(16)17-18/h1-8,18H,9H2,(H2,16,17)
• InChIKey: JEBLYWBMDYPQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-[(4-chlorobenzenesulfonyl)methyl]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-3-[(4-chlorobenzenesulfonyl)methyl]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-([(4-Chlorophenyl)sulfonyl]methyl)-N-hydroxybenzenecarboximidamide; 3-[(4-Chlorophenylsulfonyl)methyl]benzamidoxime; 3-[4-(氯苯基磺酰基)甲基]苄胺肟

Database IDs

• CAS Number: 583059-52-3
• MDL Number: MFCD08060949
• PubChem SID: 180683060
• PubChem CID: 9584159

CALCULATED PROPERTIES

• Acid pKa: 9.011989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1053913
• LogD (pH = 7.4): 2.1978755
• Log P: 2.211548
• Molar Refractivity: 82.4182 cm^3
• Polarizability: 32.191658 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A