sulfamoyl isocyanate

• ChemBase ID: 180408
• Molecular Formular: C2N2O4S
• Molecular Mass: 148.0974
• Monoisotopic Mass: 147.95787749
• SMILES: S(=O)(=O)(N=C=O)N=C=O
• Canonical SMILES: O=C=NS(=O)(=O)N=C=O
• InChI: InChI=1S/C2N2O4S/c5-1-3-9(7,8)4-2-6
• InChIKey: BUXTXUBQAKIQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfamoyl isocyanate
• IUPAC Traditional name: sulfamoyl isocyanate
• Synonyms: Sulfuryl diisocyanate

Database IDs

• CAS Number: 4223-09-0
• PubChem SID: 164236318
• PubChem CID: 77898

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3903085
• LogD (pH = 7.4): -1.3903085
• Log P: -1.3903085
• Molar Refractivity: 23.5246 cm^3
• Polarizability: 10.106934 Å^3
• Polar Surface Area: 93.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true