4-(4-chloro-3-isothiocyanatobenzenesulfonyl)morpholine

• ChemBase ID: 229071
• Molecular Formular: C11H11ClN2O3S2
• Molecular Mass: 318.79964
• Monoisotopic Mass: 317.9899619
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(N=C=S)c(cc1)Cl
• Canonical SMILES: S=C=Nc1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H11ClN2O3S2/c12-10-2-1-9(7-11(10)13-8-18)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2
• InChIKey: PVHQOLROQSEBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-isothiocyanatobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-chloro-3-isothiocyanatobenzenesulfonyl)morpholine
• Synonyms: 4-(4-Chloro-3-isothiocyanato-benzenesulfonyl)-morpholine

Database IDs

• MDL Number: MFCD03147325
• PubChem SID: 164284981
• PubChem CID: 3682811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.433998
• LogD (pH = 7.4): 2.433998
• Log P: 2.433998
• Molar Refractivity: 78.9515 cm^3
• Polarizability: 30.598967 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.518

Product Information

• Purity: 95%