70405318
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255
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14.1244
14.9904
13.2583
8.0622
7.1962
8.9282
6.3301
9.7942
5.4641
10.6603
4.5981
11.5263
3.732
12.3923
2.866
13.2583
2
14.1244
13.2583
14.9904
14.1244
14.9904
7.6636
8.4607
7.5947
6.7976
9.3267
8.5297
5.9316
6.7287
9.3957
10.1928
5.8626
5.0656
11.0588
10.2617
4.1996
4.9966
11.1278
11.9248
4.1306
3.3335
12.7908
11.9938
2.4675
3.2646
2.31
1.4631
1.69
12.7214
15.5273
14.1244
15.5273
1.25
1.75
1.75
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-1.25
-0.25
-1.75
-1.25
-0.7249
-0.7249
0.7249
0.7249
0.7249
0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
0.7249
0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
0.7249
0.7249
-0.7249
-0.7249
0.7869
0.56
-0.2869
-1.56
0.06
-2.37
-1.56
8
8
8
8
8
8
16
16
18
19
20
21
18
19
20
21
22
22
-1
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
275
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-tridecylbenzenesulfinate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-tridecylbenzenesulfinate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-tridecylbenzenesulfinate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-tridecylbenzenesulfinate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-tridecylbenzenesulfinate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)22(20)21/h13-14,16-17H,2-12,15H2,1H3,(H,20,21)/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
TWSGHEQXJJSQHS-UHFFFAOYSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
7.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
323.204476
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H31O2S-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
323.51324
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCC1=CC=CC=C1S(=O)[O-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCC1=CC=CC=C1S(=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
323.204476
22
0
0
0
0
0
0
0
1
1