60196423
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
16
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
5
5
5
5
6
6
7
7
7
8
8
8
9
10
10
11
11
11
12
13
13
14
15
15
16
16
17
17
17
18
2
3
4
12
34
6
7
19
20
9
13
11
21
22
9
10
12
23
14
15
17
24
25
16
14
26
27
18
28
18
29
30
31
32
33
1
2
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
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
24
25
26
27
28
29
30
31
32
33
34
3
3
2
4
6.5301
5.666
7.3981
3.866
4.76
3.866
8.2622
3
5.666
4.76
3
2.134
9.1301
2.134
6.1298
6.9268
7.7984
7.0014
4.7528
7.8618
8.6589
6.2018
4.7528
3
1.597
9.438
9.6682
8.8222
1.597
2.4631
-0.8623
-1.8623
-0.8623
-0.8623
0.1135
0.6169
0.6102
0.6377
0.103
1.6377
0.1068
0.1377
1.6585
2.1723
2.1377
0.6377
0.6035
1.6377
-0.3599
-0.363
1.0836
1.0867
-0.517
-0.3666
-0.3696
1.9706
2.7923
2.7577
0.3277
0.0654
0.9114
1.1416
1.9477
-2.1723
8
8
8
8
8
8
8
8
8
8
8
6
6
8
8
8
10
10
12
13
15
16
9
13
9
10
12
14
15
16
14
18
18
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
358
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-butylnaphthalene-1-sulfonic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-butyl-1-naphthalenesulfonic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-butylnaphthalene-1-sulfonic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-butylnaphthalene-1-sulfonic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
7-butylnaphthalene-1-sulfonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H16O3S/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10-11)18(15,16)17/h4,6-10H,2-3,5H2,1H3,(H,15,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FHPXUJKXLCUVKJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
264.082015
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H16O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
264.34004
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
62.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
264.082015
18
0
0
0
0
0
0
0
1
1