ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate

C21H17ClF3NO5S — CID 86683027

IUPACethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF3NO5S/c1-3-30-20(27)18-15(10-12-6-4-5-7-16(12)21(23,24)25)14-11-13(22)8-9-17(14)26-19(18)31-32(2,28)29/h4-9,11H,3,10H2,1-2H3
InChIKeyCXDKMUSHZXGECM-UHFFFAOYSA-N
MW487.88 g/mol
LogP5.01
Rot. Bonds6

About ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate

ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate (PubChem CID 86683027) has the molecular formula C21H17ClF3NO5S and a molecular weight of 487.88 g/mol. Its IUPAC name is ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
PubChem CID86683027
Molecular FormulaC21H17ClF3NO5S
Molecular Weight487.88 g/mol
Exact Mass487.05
IUPAC Nameethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF3NO5S/c1-3-30-20(27)18-15(10-12-6-4-5-7-16(12)21(23,24)25)14-11-13(22)8-9-17(14)26-19(18)31-32(2,28)29/h4-9,11H,3,10H2,1-2H3
InChIKeyCXDKMUSHZXGECM-UHFFFAOYSA-N
XLogP5.01
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate (CID 86683027) is ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate is CCOC(=O)c1c(OS(C)(=O)=O)nc2ccc(Cl)cc2c1Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
The InChIKey is CXDKMUSHZXGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO5S/c1-3-30-20(27)18-15(10-12-6-4-5-7-16(12)21(23,24)25)14-11-13(22)8-9-17(14)26-19(18)31-32(2,28)29/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate?
ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate has a molecular weight of 487.88 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-methylsulfonyloxy-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 86683027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).