23707968
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6.3301
7.1962
6.3301
7.3301
5.3301
6.3301
5.4641
5.4641
4.5981
4.5981
7.1962
3.732
6.3301
3.732
2.866
7.1962
7.1962
5.4641
2.866
7.1962
5.4641
6.3301
2
6.8671
5.252
4.8535
5.6762
6.0747
4.386
3.9875
4.8101
5.2087
7.8067
7.4082
3.52
3.1215
3.9441
4.3426
2.654
2.2554
6.5762
7.1962
7.8162
7.7331
4.9272
3.0781
3.4766
7.7331
4.9272
1.69
1.4631
2.31
4.5
6
5.5
4.5
4.5
0.5
0
-1
-1.5
-2.5
0
-3
1.5
-4
-4.5
-1
2
2
-5.5
3
3
3.5
-6
0.81
0.5826
-0.1077
-1.5826
-0.8923
-0.9174
-1.6077
-3.0826
-2.3923
-0.1077
0.5826
-2.4174
-3.1077
-4.5826
-3.8923
-3.9174
-4.6077
-1
-1.62
-1
1.69
1.69
-6.0826
-5.3923
3.31
3.31
-5.4631
-6.31
-6.5369
3
8
8
8
8
8
8
6
13
13
17
18
20
21
11
17
18
20
21
22
22
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
370
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783020400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E90000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;4-(1-ethyldecyl)benzenesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;4-dodecan-3-ylbenzenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;4-dodecan-3-ylbenzenesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;4-dodecan-3-ylbenzenesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;4-(1-ethyldecyl)besylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HOXWFOVSCUWIEH-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
348.17351
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H29NaO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
348.475829
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=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
348.17351
23
1
0
1
0
0
0
0
2
1