23696005
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20.1865
21.0526
20.1865
21.1865
19.1865
10.6603
11.5263
9.7942
12.3923
8.9282
13.2583
8.0622
14.1244
7.1962
14.9904
6.3301
15.8564
5.4641
16.7224
4.5981
17.5885
3.732
18.4545
2.866
19.3205
20.1865
2
19.3205
21.0526
20.1865
21.0526
10.2617
11.0588
11.9248
11.1278
10.1928
9.3957
11.9938
12.7908
8.5297
9.3267
13.6569
12.8598
8.4607
7.6636
13.7258
14.5229
6.7976
7.5947
15.3889
14.5919
6.7287
5.9316
15.4579
16.2549
5.0656
5.8626
17.121
16.3239
4.9966
4.1996
17.1899
17.987
3.3335
4.1306
18.853
18.056
3.2646
2.4675
1.69
1.4631
2.31
18.7836
21.5895
20.1865
21.5895
0.75
2.25
1.75
0.75
0.75
-0.75
-0.25
-0.25
-0.75
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-0.75
-1.75
-0.75
-2.25
-1.75
-1.225
-1.225
0.2249
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0.2249
-1.225
-1.225
-1.225
-1.225
0.2249
0.2249
0.2249
0.2249
-1.225
-1.225
-1.225
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0.2249
0.2249
0.2249
0.2249
-1.225
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0.2249
0.2249
0.2249
-1.225
-1.225
-1.225
-1.225
0.2249
0.2249
0.2249
0.2249
-0.2131
-1.06
-1.2869
-2.06
-0.44
-2.87
-2.06
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
476
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
20
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F0783020400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-icosylbenzenesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-eicosylbenzenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-icosylbenzenesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-icosylbenzenesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-arachylbesylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H46O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)30(27,28)29;/h20-21,23-24H,2-19,22H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZDXVQRJWTWMIBR-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
460.298711
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H45NaO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
460.688469
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
65.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
460.298711
31
0
0
0
0
0
0
0
2
1