23715380
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13.2583
14.1244
13.2583
14.2583
12.2583
11.5263
10.6603
9.7942
8.9282
8.0622
7.1962
11.5263
12.3923
6.3301
5.4641
4.5981
13.2583
10.6603
3.732
12.3923
2.866
14.1244
13.2583
14.1244
2
12.0632
10.2617
11.0588
10.1928
9.3957
8.5297
9.3267
8.4607
7.6636
6.7976
7.5947
12.1369
11.7383
6.7287
5.9316
5.0656
5.8626
4.9966
4.1996
10.9703
10.1233
10.3503
3.3335
4.1306
11.8554
3.2646
2.4675
14.6613
13.2583
14.6613
1.69
1.4631
2.31
0.75
2.25
1.75
0.75
0.75
-0.25
-0.75
-0.25
-0.75
-0.25
-0.75
0.75
-0.75
-0.25
-0.75
-0.25
-0.25
1.25
-0.75
-1.75
-0.25
-0.75
-2.25
-1.75
-0.75
0.06
-1.225
-1.225
0.2249
0.2249
-1.225
-1.225
0.2249
0.2249
-1.225
-1.225
0.6423
1.3326
0.2249
0.2249
-1.225
-1.225
0.2249
0.2249
1.7869
1.56
0.7131
-1.225
-1.225
-2.06
0.2249
0.2249
-0.44
-2.87
-2.06
-0.2131
-1.06
-1.2869
3
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
406
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F0783020400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E80000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-(1-ethyldodecyl)benzenesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tetradecan-3-ylbenzenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tetradecan-3-ylbenzenesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tetradecan-3-ylbenzenesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-(1-ethyldodecyl)besylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H34O3S.Na/c1-3-5-6-7-8-9-10-11-12-15-18(4-2)19-16-13-14-17-20(19)24(21,22)23;/h13-14,16-18H,3-12,15H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XRBJDPLMHXCYSF-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
376.20481
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H33NaO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
376.528989
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCC(CC)C1=CC=CC=C1S(=O)(=O)[O-].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCC(CC)C1=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
376.20481
25
1
0
1
0
0
0
0
2
1