Mrv1652306031606592D          

  6  5  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   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
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043517

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)NCl

> <INCHI_IDENTIFIER>
InChI=1S/ClH2NO3S/c1-2-6(3,4)5/h2H,(H,3,4,5)

> <INCHI_KEY>
OGQPUOLFKIMRMF-UHFFFAOYSA-N

> <FORMULA>
ClH2NO3S

> <MOLECULAR_WEIGHT>
131.53

> <EXACT_MASS>
130.9443918

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.031210632879672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-chlorosulfamic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-0.6542133859999999

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.368525153222098

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6096043352327776

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
20.6425

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-chlorosulfamic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlorosulfamic acid

> <CAS>
17172-27-9

$$$$