7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

C13H10F3N2O5S- — CID 131739998

IUPAC7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCC(OS(C)(=O)=O)c1ccc2cc(C(=O)[O-])c(C(F)(F)F)nc2n1
InChIInChI=1S/C13H11F3N2O5S/c1-6(23-24(2,21)22)9-4-3-7-5-8(12(19)20)10(13(14,15)16)18-11(7)17-9/h3-6H,1-2H3,(H,19,20)/p-1
InChIKeyJPPGLCKJNPRPSV-UHFFFAOYSA-M
MW363.29 g/mol
LogP1.05
Rot. Bonds4

About 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 131739998) has the molecular formula C13H10F3N2O5S- and a molecular weight of 363.29 g/mol. Its IUPAC name is 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID131739998
Molecular FormulaC13H10F3N2O5S-
Molecular Weight363.29 g/mol
Exact Mass363.03
IUPAC Name7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCC(OS(C)(=O)=O)c1ccc2cc(C(=O)[O-])c(C(F)(F)F)nc2n1
InChIInChI=1S/C13H11F3N2O5S/c1-6(23-24(2,21)22)9-4-3-7-5-8(12(19)20)10(13(14,15)16)18-11(7)17-9/h3-6H,1-2H3,(H,19,20)/p-1
InChIKeyJPPGLCKJNPRPSV-UHFFFAOYSA-M
XLogP1.05
TPSA109.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

fluoro 7-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 68640231
ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601976
ethyl 7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601804
1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 122575203
5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 150772817
1-(4-fluorophenyl)ethyl methanesulfonate
CID 23188672
2-[2,7-bis(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 87069136
sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 170959631
ethyl 6-fluoro-7-(2-methylpropyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66602348
6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 66601995
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 134588654

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (CID 131739998) is 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is CC(OS(C)(=O)=O)c1ccc2cc(C(=O)[O-])c(C(F)(F)F)nc2n1.
What is the InChIKey of 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is JPPGLCKJNPRPSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F3N2O5S/c1-6(23-24(2,21)22)9-4-3-7-5-8(12(19)20)10(13(14,15)16)18-11(7)17-9/h3-6H,1-2H3,(H,19,20)/p-1.
What are the key properties of 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 363.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylsulfonyloxyethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 131739998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).