Mrv1652306031606462D          

 16 16  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    1.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043255

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CSC(C)=C1S(=O)(=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3

> <INCHI_KEY>
FFCIPXJXUSHWCI-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5S2

> <MOLECULAR_WEIGHT>
261.27

> <EXACT_MASS>
260.976564677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.651713575201246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.309554027

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0159598214833165

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
55.74480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate

> <CAS>
897671-34-0

$$$$