3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C18H12F3NO5S — CID 87379849

IUPAC3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(=O)(=O)O)cc2c1C(=O)O
InChIInChI=1S/C18H12F3NO5S/c1-9-15(17(23)24)13-8-12(28(25,26)27)5-6-14(13)22-16(9)10-3-2-4-11(7-10)18(19,20)21/h2-8H,1H3,(H,23,24)(H,25,26,27)
InChIKeyDBZOZTNWZVUDIZ-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.17
Rot. Bonds3

About 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 87379849) has the molecular formula C18H12F3NO5S and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID87379849
Molecular FormulaC18H12F3NO5S
Molecular Weight411.36 g/mol
Exact Mass411.04
IUPAC Name3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(=O)(=O)O)cc2c1C(=O)O
InChIInChI=1S/C18H12F3NO5S/c1-9-15(17(23)24)13-8-12(28(25,26)27)5-6-14(13)22-16(9)10-3-2-4-11(7-10)18(19,20)21/h2-8H,1H3,(H,23,24)(H,25,26,27)
InChIKeyDBZOZTNWZVUDIZ-UHFFFAOYSA-N
XLogP4.17
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 123453062
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
CID 131866586
CID 131866586
methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383981
methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384067
6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate
CID 91930952
6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 91934812
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 86675610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 87379849) is 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is Cc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(=O)(=O)O)cc2c1C(=O)O.
What is the InChIKey of 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is DBZOZTNWZVUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S/c1-9-15(17(23)24)13-8-12(28(25,26)27)5-6-14(13)22-16(9)10-3-2-4-11(7-10)18(19,20)21/h2-8H,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 411.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 87379849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).