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

C19H14ClF3N2O6S — CID 169015594

IUPAC2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OCCCl)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3N2O6S/c1-32(28,29)14-4-2-3-13-15(14)17(26)16(18(27)30-10-9-20)24-25(13)11-5-7-12(8-6-11)31-19(21,22)23/h2-8H,9-10H2,1H3
InChIKeyXVBUPFDLAFCXHO-UHFFFAOYSA-N
MW490.84 g/mol
LogP3.08
Rot. Bonds6

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

2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (PubChem CID 169015594) has the molecular formula C19H14ClF3N2O6S and a molecular weight of 490.84 g/mol. Its IUPAC name is 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
PubChem CID169015594
Molecular FormulaC19H14ClF3N2O6S
Molecular Weight490.84 g/mol
Exact Mass490.02
IUPAC Name2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
SMILESCS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OCCCl)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3N2O6S/c1-32(28,29)14-4-2-3-13-15(14)17(26)16(18(27)30-10-9-20)24-25(13)11-5-7-12(8-6-11)31-19(21,22)23/h2-8H,9-10H2,1H3
InChIKeyXVBUPFDLAFCXHO-UHFFFAOYSA-N
XLogP3.08
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856640
prop-2-enyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856241
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
ethyl 7-bromo-5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855797
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856618
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
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
ethyl 5-[5-(difluoromethyl)-1,2-oxazol-3-yl]-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356699
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-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The IUPAC name of 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate (CID 169015594) is 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate.
What is the SMILES notation for 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The canonical SMILES for 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is CS(=O)(=O)c1cccc2c1c(=O)c(C(=O)OCCCl)nn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
The InChIKey is XVBUPFDLAFCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O6S/c1-32(28,29)14-4-2-3-13-15(14)17(26)16(18(27)30-10-9-20)24-25(13)11-5-7-12(8-6-11)31-19(21,22)23/h2-8H,9-10H2,1H3.
What are the key properties of 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate?
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate has a molecular weight of 490.84 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate is sourced from PubChem (CID 169015594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).