Mrv1652308242218412D
16 16 0 0 0 0 999 V2000
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 2.0625 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 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 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 2 0 0 0 0
6 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
5 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341063
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)(C)C1=C(OS(O)(=O)=O)C=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O5S/c1-10(2,3)8-6-7(11)4-5-9(8)15-16(12,13)14/h4-6,11H,1-3H3,(H,12,13,14)
> <INCHI_KEY>
JVLHOKXTCDIFEK-UHFFFAOYSA-N
> <FORMULA>
C10H14O5S
> <MOLECULAR_WEIGHT>
246.28
> <EXACT_MASS>
246.056194725
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
23.416750823021008
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2-tert-butyl-4-hydroxyphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
0.31
> <JCHEM_LOGP>
2.4358580969999997
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.567868224731194
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9154538161088102
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95655213642262
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
58.67750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-tert-butyl-4-hydroxyphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$