54115019
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18.4545
18.4545
19.4545
17.4545
14.1244
13.2583
14.9904
12.3923
15.8564
11.5263
5.4641
6.3301
16.7224
4.5981
7.1962
10.6603
3.732
8.0622
17.5885
9.7942
8.9282
2.866
18.4545
17.5885
2
19.3205
18.4545
19.3205
13.7258
14.5229
13.6569
12.8598
15.3889
14.5919
11.9938
12.7908
15.4579
16.2549
11.9248
11.1278
5.0656
5.8626
6.7287
5.9316
17.121
16.3239
4.9966
4.1996
6.7976
7.5947
10.2617
11.0588
3.3335
4.1306
8.4607
7.6636
9.7942
8.9282
3.2646
2.4675
17.0515
1.69
1.4631
2.31
19.8574
18.4545
19.8574
18.9914
0.845
1.845
0.845
0.845
-0.655
-0.155
-0.155
-0.655
-0.655
-0.155
-0.655
-0.155
-0.155
-0.155
-0.655
-0.655
-0.655
-0.155
-0.655
-0.155
-0.655
-0.155
-0.155
-1.655
-0.655
-0.655
-2.155
-1.655
-1.13
-1.13
0.3199
0.3199
0.3199
0.3199
-1.13
-1.13
-1.13
-1.13
0.3199
0.3199
-1.13
-1.13
0.3199
0.3199
0.3199
0.3199
0.3199
0.3199
-1.13
-1.13
-1.13
-1.13
-1.13
-1.13
0.3199
0.3199
0.465
-1.275
0.3199
0.3199
-1.965
-0.1181
-0.965
-1.1919
-0.345
-2.775
-1.965
2.155
8
8
1
8
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8
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27
23
24
21
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27
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28
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
479
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octadec-9-enylbenzenesulfonic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octadec-9-enylbenzenesulfonic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octadec-9-enylbenzenesulfonic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octadec-9-enylbenzenesulfonic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octadec-9-enylbesylic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h9-10,18-19,21-22H,2-8,11-17,20H2,1H3,(H,25,26,27)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NJTAZDALRKDSTG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
9.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
408.269816
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H40O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
408.6376
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCC=CCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCC=CCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
62.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
408.269816
28
0
0
0
1
0
1
0
1
1