Mrv1572004191602532D          

 17 12  0  0  0  0            999 V2000
    0.8250   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  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
   -0.0000   -0.8250    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
    4.2429    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2429   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Ti  0  1  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 Ti  0  1  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  CHG  8   1  -1   2  -1   6  -1   7  -1  11  -1  12  -1  16   3  17   3
M  END
> <DATABASE_ID>
CHEM010090

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ti+3].[Ti+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3H2O4S.2Ti/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6

> <INCHI_KEY>
SOBXOQKKUVQETK-UHFFFAOYSA-H

> <FORMULA>
O12S3Ti2

> <MOLECULAR_WEIGHT>
383.9

> <EXACT_MASS>
383.751073

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dititanium(3+) ion trisulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dititanium(3+) ion trisulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Titanium sulfate

> <CAS>
13825-74-6

$$$$