Mrv0541 05061306332D
21 21 0 0 0 0 999 V2000
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 11 1 0 0 0 0
16 12 2 0 0 0 0
16 13 1 0 0 0 0
17 14 2 0 0 0 0
17 15 1 0 0 0 0
21 17 1 0 0 0 0
21 18 1 0 0 0 0
21 19 2 0 0 0 0
21 20 2 0 0 0 0
M END
> <DATABASE_ID>
FDB010438
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
> <INCHI_KEY>
UCDCOJNNUVYFKJ-UHFFFAOYSA-N
> <FORMULA>
C17H28O3S
> <MOLECULAR_WEIGHT>
312.467
> <EXACT_MASS>
312.175915452
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
37.4646507895042
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-undecylbenzene-1-sulfonic acid
> <ALOGPS_LOGP>
3.48
> <JCHEM_LOGP>
6.113260572000001
> <ALOGPS_LOGS>
-5.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8357933549423802
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
87.73169999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.33e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-undecylbenzenesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010438
> <GENERIC_NAME>
N-Undecylbenzenesulfonic acid
$$$$