2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

C19H13F5N2O6S — CID 166856640

IUPAC2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OCC(F)F)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H13F5N2O6S/c1-33(29,30)13-4-2-3-12-15(13)17(27)16(18(28)31-9-14(20)21)25-26(12)10-5-7-11(8-6-10)32-19(22,23)24/h2-8,14H,9H2,1H3
InChIKeyRDJGJYMBMGDHTN-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.11
Rot. Bonds6

About 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate

2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 166856640) has the molecular formula C19H13F5N2O6S and a molecular weight of 492.38 g/mol. Its IUPAC name is 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID166856640
Molecular FormulaC19H13F5N2O6S
Molecular Weight492.38 g/mol
Exact Mass492.04
IUPAC Name2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OCC(F)F)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H13F5N2O6S/c1-33(29,30)13-4-2-3-12-15(13)17(27)16(18(28)31-9-14(20)21)25-26(12)10-5-7-11(8-6-10)32-19(22,23)24/h2-8,14H,9H2,1H3
InChIKeyRDJGJYMBMGDHTN-UHFFFAOYSA-N
XLogP3.11
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

prop-2-enyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856241
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 169015594
heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856637
nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856252
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856618
ethyl 7-bromo-5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855797
methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646
1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
CID 175393975
ethyl 5-[5-(difluoromethyl)-1,2-oxazol-3-yl]-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356699
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
CID 170149027

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 166856640) is 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is CS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OCC(F)F)nn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is RDJGJYMBMGDHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O6S/c1-33(29,30)13-4-2-3-12-15(13)17(27)16(18(28)31-9-14(20)21)25-26(12)10-5-7-11(8-6-10)32-19(22,23)24/h2-8,14H,9H2,1H3.
What are the key properties of 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 166856640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).