Mrv1652309181718272D          

 17 17  0  0  0  0            999 V2000
   -0.4736   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.4251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041591

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
MIMULQQHBAZGER-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.237

> <EXACT_MASS>
262.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.03018923639295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.6231187806666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2720461590803804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2315730809219554

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413439904857456

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
55.92020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydrocaffeic acid 3-sulfate

$$$$