1214500
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35
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8
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6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
5
-1
8
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2
2
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5
255
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3.732
3.732
4.732
2.732
4.5981
2.866
2.866
3.732
3.732
3.732
2.866
2.866
4.5981
3.732
4.5981
4.5981
2
4.5981
3.732
2.866
2.3291
5.135
5.135
5.135
1.69
1.4631
2.31
5.135
2.3291
-4.25
-0.25
-0.25
-0.25
4.25
4.25
1.25
3.75
-1.25
0.75
-1.75
-2.75
-1.75
-3.25
-2.75
1.25
-3.25
2.25
2.75
2.25
-1.44
-1.44
-3.06
0.94
-2.7131
-3.56
-3.7869
2.56
2.56
8
8
8
8
8
8
8
8
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
459
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07338004010000000000000000000000000000000003C400000000000000001C000001C0444000001AC08C15A043EC19218500AA10234674770CAD020711A3428D8383874BA0860E2E09191942008608080E8CA171080000E00010080000080000002010000010000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-bromo-3-methyl-phenyl)sulfonyl-5-nitro-pyridine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-bromanyl-3-methyl-phenyl)sulfonyl-5-nitro-pyridine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-bromo-3-methyl-phenyl)sulfonyl-5-nitro-pyridine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H9BrN2O4S/c1-8-6-10(3-4-11(8)13)20(18,19)12-5-2-9(7-14-12)15(16)17/h2-7H,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UQUGYQARDRNJPP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
355.94664
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H9BrN2O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
357.17986
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC(=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])Br
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC(=C1)S(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])Br
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
355.94664
20
0
0
0
0
0
0
0
1
1