Mrv0541 02241205232D          

  7  6  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1660

> <DATABASE_NAME>
t3db

> <SMILES>
ClS(=O)(=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/CClNO3S/c2-7(5,6)3-1-4

> <INCHI_KEY>
WRJWRGBVPUUDLA-UHFFFAOYSA-N

> <FORMULA>
CClNO3S

> <MOLECULAR_WEIGHT>
141.534

> <EXACT_MASS>
140.928741268

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.231441361376321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(chlorosulfonyl)imino]methanone

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.3505339436666666

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
63.57

> <JCHEM_REFRACTIVITY>
22.2194

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorosulfonyl isocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1660

> <NAME>
Chlorosulfonyl isocyanate

> <CAS>
1189-71-5

> <SYNONYMS>
Chlorosulfonyl isocyanic acid; Chlorosulfonylisocyanate; Chlorosulphonyl isocyanate; CSI; N-carbonylsulfamyl chloride; N-chlorosulfonyl isocyanate; Sulfuryl chloride isocyanate

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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