methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C19H14F3NO4S — CID 151693176

IUPACmethyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C19H14F3NO4S/c1-27-18(24)15-10-17(11-4-3-5-12(8-11)19(20,21)22)23-16-7-6-13(9-14(15)16)28(2,25)26/h3-10H,1-2H3
InChIKeyRCZRRIUDOQNSEV-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.11
Rot. Bonds3

About methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 151693176) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID151693176
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Namemethyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C19H14F3NO4S/c1-27-18(24)15-10-17(11-4-3-5-12(8-11)19(20,21)22)23-16-7-6-13(9-14(15)16)28(2,25)26/h3-10H,1-2H3
InChIKeyRCZRRIUDOQNSEV-UHFFFAOYSA-N
XLogP4.11
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methylsulfonyl 2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 123253301
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
CID 170148709
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 87391623
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 151693176) is methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12.
What is the InChIKey of methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is RCZRRIUDOQNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c1-27-18(24)15-10-17(11-4-3-5-12(8-11)19(20,21)22)23-16-7-6-13(9-14(15)16)28(2,25)26/h3-10H,1-2H3.
What are the key properties of methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 151693176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).