219926
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8
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6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
6
6
6
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8
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21
22
3
4
5
9
13
31
32
10
17
28
8
9
12
11
13
15
11
14
23
14
24
16
25
16
26
27
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29
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30
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33
22
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35
1
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2
1
1
1
1
1
1
1
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2
1
1
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1
2
1
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1
1
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1
1
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1
1
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1
2
1
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1
1
1
5
255
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3
3
3
2
4
6.5301
3.866
3.866
3
5.666
4.76
4.76
3
5.666
2.134
2.134
7.3981
7.4019
8.2622
8.2699
9.1301
9.134
4.7528
4.7528
6.2018
1.597
1.597
6.5277
6.8662
8.2598
2.4631
2.4631
8.2723
9.6658
9.6721
-1.5
2.5
-2.5
-1.5
-1.5
1.5241
0
1
-0.5
1.0208
1.5347
-0.5347
1.5
-0.0208
0
1
1.0275
0.0275
1.5308
-0.4692
1.0342
0.0342
2.1546
-1.1546
-0.3329
-0.31
1.31
2.1441
-0.2846
2.1508
2.81
-2.81
-1.0892
1.3462
-0.2738
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
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8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
469
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E888001C0001C00001100038000380000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-anilino-4-hydroxy-naphthalene-1-sulfonic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-anilino-4-hydroxy-1-naphthalenesulfonic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-anilino-4-hydroxynaphthalene-1-sulfonic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-oxidanyl-6-phenylazanyl-naphthalene-1-sulfonic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-anilino-4-hydroxy-naphthalene-1-sulfonic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H13NO4S/c18-15-8-9-16(22(19,20)21)13-7-6-12(10-14(13)15)17-11-4-2-1-3-5-11/h1-10,17-18H,(H,19,20,21)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AXBQRFCKHZGXSI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
315.056529
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H13NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
315.34372
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)NC2=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)NC2=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
95
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
315.056529
22
0
0
0
0
0
0
0
1
4