60196429
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
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
16
8
8
8
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
2
5
5
5
6
6
6
7
7
7
8
10
10
10
11
11
11
12
13
13
13
14
15
15
15
16
16
17
18
18
18
19
19
19
20
20
20
21
21
21
22
22
22
23
23
23
2
3
4
9
49
8
10
12
9
11
12
8
9
14
16
18
19
24
20
21
25
26
14
15
17
27
22
23
28
17
29
30
34
35
36
31
32
33
37
41
42
38
39
40
44
45
46
43
47
48
1
2
2
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
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
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
4.5981
4.5981
3.5981
5.5981
4.5981
3.732
5.4641
5.4641
4.5981
4.5981
2.866
3.732
7.2641
6.358
8.1282
6.358
7.2641
3.732
5.4641
2
2.866
8.9962
8.1244
4.5981
2.866
3.1951
6.3509
8.6639
6.3509
7.7998
5.7741
6.001
5.1541
4.042
3.1951
3.422
2.31
2.246
2.866
3.486
1.4631
1.69
7.5044
9.3041
9.5343
8.6882
8.122
8.7443
5.135
-1.595
-2.595
-1.595
-1.595
1.405
-0.095
-0.095
0.905
-0.595
2.405
-0.595
0.905
-0.1158
-0.6297
-0.6192
1.4397
0.9258
2.905
2.905
-0.095
-1.595
-0.1225
-1.6191
3.025
0.025
1.215
-1.2496
-0.9312
2.0596
1.2379
2.3681
3.215
3.4419
3.4419
3.215
2.3681
0.4419
-1.595
-2.215
-1.595
0.215
-0.6319
-1.6168
-0.6606
0.1854
0.4156
-2.2391
-1.6215
-2.905
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
7
7
7
8
13
13
16
8
12
9
12
8
9
14
16
14
17
17
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
489
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
00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000800000D008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,4,7-triisopropylnaphthalene-1-sulfonic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,4,7-tri(propan-2-yl)-1-naphthalenesulfonic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,4,7-tri(propan-2-yl)naphthalene-1-sulfonic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,4,7-tri(propan-2-yl)naphthalene-1-sulfonic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,4,7-triisopropylnaphthalene-1-sulfonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H26O3S/c1-11(2)14-7-8-15-16(12(3)4)10-17(13(5)6)19(18(15)9-14)23(20,21)22/h7-13H,1-6H3,(H,20,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YYULUYUZVZOOKX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
334.160266
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H26O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
334.47294
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C
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
334.160266
23
0
0
0
0
0
0
0
1
1