Mrv0541 02231218082D
18 19 0 0 0 0 999 V2000
2.4751 -2.8876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 2.8876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7606 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7606 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 10 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250095
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
> <INCHI_KEY>
RZXLPPRPEOUENN-UHFFFAOYSA-N
> <FORMULA>
C12H8Cl2O3S
> <MOLECULAR_WEIGHT>
303.161
> <EXACT_MASS>
301.957120226
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
28.269720408429567
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-chlorophenyl 4-chlorobenzene-1-sulfonate
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
4.398161056666666
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
70.55000000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.90e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
mitran
> <JCHEM_VEBER_RULE>
0
$$$$