56988005
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255
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12.3923
12.3923
13.3923
11.3923
7.1962
8.0622
6.3301
8.9282
5.4641
9.7942
4.5981
10.6603
3.732
11.5263
2.866
12.3923
11.5263
2
13.2583
12.3923
13.2583
13.2583
7.5947
6.7976
7.6636
8.4607
5.9316
6.7287
9.3267
8.5297
5.8626
5.0656
9.3957
10.1928
4.1996
4.9966
11.0588
10.2617
4.1306
3.3335
2.4675
3.2646
10.9893
2.31
1.4631
1.69
13.7953
12.3923
13.7953
13.5683
13.7953
12.9483
0.75
1.75
0.75
0.75
-0.25
-0.75
-0.75
-0.25
-0.25
-0.75
-0.75
-0.25
-0.25
-0.75
-0.75
-0.25
-1.75
-0.25
-0.75
-2.25
-1.75
2.25
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
-2.06
0.2869
0.06
-0.7869
-0.44
-2.87
-2.06
1.7131
2.56
2.7869
8
8
8
8
8
8
14
14
16
17
19
20
16
17
19
20
21
21
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
359
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0783000400000000000000000000000000000000000300000000000000000010000001A04000000000C008058023201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 2-undecylbenzenesulfonate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-undecylbenzenesulfonic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 2-undecylbenzenesulfonate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
methyl 2-undecylbenzenesulfonate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-undecylbenzenesulfonic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21-2/h12-13,15-16H,3-11,14H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DCWCJICAQFXVGN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
326.191566
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H30O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
326.494
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
51.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
326.191566
22
0
0
0
0
0
0
0
1
1