23699607
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-1
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6
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19
3
7
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7
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5
255
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14.1244
14.9904
14.1244
15.1244
13.1244
8.0622
8.9282
7.1962
9.7942
6.3301
10.6603
5.4641
11.5263
4.5981
12.3923
3.732
2.866
13.2583
14.1244
2
13.2583
14.9904
14.1244
14.9904
7.6636
8.4607
9.3267
8.5297
7.5947
6.7976
9.3957
10.1928
5.9316
6.7287
11.0588
10.2617
5.8626
5.0656
11.1278
11.9248
4.1996
4.9966
12.7908
11.9938
4.1306
3.3335
2.4675
3.2646
2.31
1.4631
1.69
12.7214
15.5273
14.1244
15.5273
0.75
2.25
1.75
0.75
0.75
-0.75
-0.25
-0.25
-0.75
-0.75
-0.25
-0.25
-0.75
-0.75
-0.25
-0.25
-0.75
-0.75
-0.25
-0.25
-1.75
-0.75
-2.25
-1.75
-1.225
-1.225
0.2249
0.2249
0.2249
0.2249
-1.225
-1.225
-1.225
-1.225
0.2249
0.2249
0.2249
0.2249
-1.225
-1.225
-1.225
-1.225
0.2249
0.2249
0.2249
0.2249
-1.225
-1.225
0.2869
0.06
-0.7869
-2.06
-0.44
-2.87
-2.06
8
8
8
8
8
8
18
18
19
21
22
23
19
21
22
23
24
24
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
379
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
00000371E0783020400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tridecylbenzenesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tridecylbenzenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tridecylbenzenesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tridecylbenzenesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-tridecylbesylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AFYPNTUHYMOABW-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
362.18916
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H31NaO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
362.502409
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCC1=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
362.18916
24
0
0
0
0
0
0
0
2
1