3050408
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7.1962
8.9282
7.5622
8.5622
3.732
2
6.6962
7.6962
5.4641
3.732
3.732
2.866
4.5981
3.732
2.866
3.732
2.866
4.5981
6.3301
4.5981
2.866
4.5981
4.5981
2
6.3301
5.4641
5.4641
4.5981
3.732
8.0622
2
2.3291
5.135
5.135
6.8671
5.4641
1.69
1.4631
2.31
5.4641
4.0611
5.135
2.31
1.4631
1.69
-3.817
-4.817
-5.183
-3.451
-1.817
2.183
-4.683
-2.951
2.183
5.183
2.183
3.683
3.683
1.183
-0.317
-0.817
0.683
0.683
-3.317
-0.317
2.683
-2.317
2.683
-0.817
-2.317
-3.817
-1.817
-3.317
4.183
-4.317
4.183
0.993
0.993
-0.627
-2.007
-4.437
-0.2801
-1.127
-1.3539
-1.197
-3.627
3.993
4.72
4.493
3.6461
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
836
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B39804000000000000000000000000000000000003C6080000000000000014000001F04100000000C0C81D81433C783C0040A880224425070C20800212A100888180E6C888C2622E4B19B863828ECC73348E827B0C0200E00C00040000800000180008000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-methyl-3-[3-methyl-4-(4-triflylphenoxy)phenyl]isocyanuric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VBUNOIXRZNJNAD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.055541
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H14F3N3O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.38047
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
122
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.055541
31
0
0
0
0
0
0
0
1
3