Mrv0541 08271307372D          

 17 17  0  0  0  0            999 V2000
    1.6113    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -0.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.6965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033509

> <DATABASE_NAME>
chemdb

> <SMILES>
CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
IOPTXXRNXCPJGO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.306

> <EXACT_MASS>
257.072178663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.70906545268035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.5820792703333337

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45174277616131

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77049532858096

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
64.434

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(Ethylsulfonylmethyl)phenyl methylcarbamate

> <CAS>
53380-23-7

> <SYNONYMS>
Ethiofencarb-sulfone

$$$$