45484408
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255
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2.866
3.366
2.366
6.3301
8.0622
7.1962
5.4641
6.3301
8.0622
3.732
8.0622
7.1962
6.3301
5.4641
4.5981
4.5981
3.732
8.9561
8.9561
2
9.8622
9.8622
7.1962
5.7932
6.001
4.5981
4.5981
3.1951
8.949
8.949
2.31
1.4631
1.69
10.3979
10.3979
6.3301
2.377
3.243
1.511
-2.623
-2.623
0.877
0.877
0.377
-0.623
1.877
0.377
-1.123
-0.623
1.877
0.377
2.377
0.877
-1.1577
0.9116
2.877
-0.6438
0.3978
-2.123
-0.933
2.187
-0.243
2.997
0.567
-1.7776
1.5316
3.4139
3.187
2.3401
-0.9559
0.7099
-3.243
8
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0
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
533
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
1
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
00000371C07A38004000000000000000000000000000000000003C6080000000000000B1F400001E04000800000C0881DE00B2C9F208120AA80324F24C70C28020250A30089839306CD80826F2E0959184710864C001C8D987BCC8F08E90000000000200002000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-methylsulfonylphenyl)-4-quinolinecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-mesylphenyl)cinchoninic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RKFNSQLVEUDBPY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
327.056529
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H13NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
327.35442
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
92.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
327.056529
23
0
0
0
0
0
0
0
1
1