5353431
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
16
8
8
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
4
5
5
6
6
6
7
7
8
8
9
10
11
11
11
12
12
13
13
2
3
5
12
14
7
8
9
10
11
9
15
10
16
17
18
20
21
22
13
19
14
23
2
2
1
1
3
2
1
2
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
12
1
19
13
23
14
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
3
4
2
3.866
3
3
2.134
3.866
2.134
3.866
3
3
3.866
3.866
1.597
4.403
1.597
4.403
2.4631
2.38
3
3.62
4.403
0.25
0.25
0.25
3.75
-0.75
-2.75
-1.25
-1.25
-2.25
-2.25
-3.75
1.25
1.75
2.75
-0.94
-0.94
-2.56
-2.56
1.56
-3.75
-4.37
-3.75
1.44
8
8
8
8
8
8
5
5
6
6
7
8
7
8
9
10
9
10
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
347
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0723000400000000000000000000000000000000000300000000000000000010000001C04000000000C00855800B2018000000A900620420070620000200810088818000088082022A011108020002080000888070080000E10000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-3-(p-tolylsulfonyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-3-(4-methylphenyl)sulfonyl-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-3-tosylacrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DOEWDSDBFRHVAP-KRXBUXKQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
207.0354
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C10H9NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
207.24896
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)S(=O)(=O)C=CC#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
66.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
207.0354
14
0
0
0
1
1
0
0
1
1