Mrv1572004251605482D          

 12 11  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    0.7145    2.0625    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
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009157

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)OCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5S/c1-5(2)6(7)11-3-4-12(8,9)10/h1,3-4H2,2H3,(H,8,9,10)

> <INCHI_KEY>
PRAMZQXXPOLCIY-UHFFFAOYSA-N

> <FORMULA>
C6H10O5S

> <MOLECULAR_WEIGHT>
194.2

> <EXACT_MASS>
194.024894596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.81215562157366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methylprop-2-enoyl)oxy]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
0.3280158766666669

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1021980949591512

> <JCHEM_PKA_STRONGEST_BASIC>
-6.834912532887274

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
41.1039

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-methylprop-2-enoyl)oxy]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-methyl-, 2-sulfoethyl ester

> <CAS>
10595-80-9

$$$$