Mrv1652306031608252D          

 15 15  0  0  0  0            999 V2000
    1.9967    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    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
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
  9 15  1  4  0  0  0
 15 11  2  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044618

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(O)=NS(=O)(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClNO4S2/c1-2-13-7(10)9-15(11,12)6-4-3-5(8)14-6/h3-4H,2H2,1H3,(H,9,10)

> <INCHI_KEY>
XALLJMFDLUYTTF-UHFFFAOYSA-N

> <FORMULA>
C7H8ClNO4S2

> <MOLECULAR_WEIGHT>
269.71

> <EXACT_MASS>
268.9583278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
23.855744400153174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5-chlorothiophen-2-yl)sulfonyl]ethoxycarboximidic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.594896692333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044292747749507

> <JCHEM_PKA_STRONGEST_BASIC>
-5.111614824827523

> <JCHEM_POLAR_SURFACE_AREA>
75.96000000000001

> <JCHEM_REFRACTIVITY>
54.97500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chlorothiophen-2-ylsulfonyl)ethoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl [(5-chlorothiophen-2-yl)sulfonyl]carbamate

> <CAS>
849793-87-9

$$$$