4-(4-isothiocyanatobenzenesulfonyl)morpholine

• ChemBase ID: 229073
• Molecular Formular: C11H12N2O3S2
• Molecular Mass: 284.35458
• Monoisotopic Mass: 284.02893425
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H12N2O3S2/c14-18(15,13-5-7-16-8-6-13)11-3-1-10(2-4-11)12-9-17/h1-4H,5-8H2
• InChIKey: UXOOJOCKROBTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-isothiocyanatobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-isothiocyanatobenzenesulfonyl)morpholine
• Synonyms: 4-(4-Isothiocyanato-benzenesulfonyl)-morpholine

Database IDs

• CAS Number: 7356-55-0
• MDL Number: MFCD03147328
• PubChem SID: 164284983
• PubChem CID: 3725513

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.829953
• LogD (pH = 7.4): 1.8299534
• Log P: 1.8299536
• Molar Refractivity: 74.1467 cm^3
• Polarizability: 28.652391 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%