methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate

C12H9F3N2O4S — CID 20821271

IUPACmethyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)c(S(C)(=O)=O)nc2c1
InChIInChI=1S/C12H9F3N2O4S/c1-21-11(18)6-3-4-7-8(5-6)17-10(22(2,19)20)9(16-7)12(13,14)15/h3-5H,1-2H3
InChIKeyUDGXDVDMOCBGHJ-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.84
Rot. Bonds2

About methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate

methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate (PubChem CID 20821271) has the molecular formula C12H9F3N2O4S and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate
PubChem CID20821271
Molecular FormulaC12H9F3N2O4S
Molecular Weight334.28 g/mol
Exact Mass334.02
IUPAC Namemethyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)c(S(C)(=O)=O)nc2c1
InChIInChI=1S/C12H9F3N2O4S/c1-21-11(18)6-3-4-7-8(5-6)17-10(22(2,19)20)9(16-7)12(13,14)15/h3-5H,1-2H3
InChIKeyUDGXDVDMOCBGHJ-UHFFFAOYSA-N
XLogP1.84
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl phenazine-2-carboxylate
CID 617185
methyl 2-iodo-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)quinoxaline-6-carboxylate
CID 132819465
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670562
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
2-bromo-3-(trifluoromethyl)quinoxaline-6-carboxylic acid
CID 22341067
methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
CID 91756191
methyl 5,6-dioxobenzo[a]phenazine-9-carboxylate
CID 90240452
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
CID 9456451
methyl 3-methylsulfonylbenzoate
CID 6432252

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate (CID 20821271) is methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(C(F)(F)F)c(S(C)(=O)=O)nc2c1.
What is the InChIKey of methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate?
The InChIKey is UDGXDVDMOCBGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4S/c1-21-11(18)6-3-4-7-8(5-6)17-10(22(2,19)20)9(16-7)12(13,14)15/h3-5H,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate?
methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 20821271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).