Mrv1572004221603072D          

 23 20  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    4.3311    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.0000    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  CHG  4   9   1  18   1  19  -1  20  -1
M  END
> <DATABASE_ID>
CHEM012794

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C4H12O4P.H2O4S/c2*5-1-9(2-6,3-7)4-8;1-5(2,3)4/h2*5-8H,1-4H2;(H2,1,2,3,4)/q2*+1;/p-2

> <INCHI_KEY>
YIEDHPBKGZGLIK-UHFFFAOYSA-L

> <FORMULA>
C8H24O12P2S

> <MOLECULAR_WEIGHT>
406.28

> <EXACT_MASS>
406.046371383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
13.998301356091186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(tetrakis(hydroxymethyl)phosphanium) sulfate

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-3.4872843053333336

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.547773422701496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.05901767295089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.947044629644429

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
33.1412

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(tetrakis(hydroxymethyl)phosphanium) sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tetrakis(Hydroxymethyl)Phosphonium Sulfate

> <CAS>
55566-30-8

> <SYNONYMS>
bis(tetrakis(hydroxymethyl)phosphanium) sulfate

$$$$