6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid

C20H13ClF3NO6S — CID 87613481

IUPAC6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccc(Cl)c(OCc3ccccc3)c2)n1
InChIInChI=1S/C20H13ClF3NO6S/c21-14-7-6-13(10-17(14)30-11-12-4-2-1-3-5-12)18-16(9-8-15(25-18)19(26)27)31-32(28,29)20(22,23)24/h1-10H,11H2,(H,26,27)
InChIKeySKMRHULKPAGNCU-UHFFFAOYSA-N
MW487.84 g/mol
LogP4.91
Rot. Bonds7

About 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid

6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid (PubChem CID 87613481) has the molecular formula C20H13ClF3NO6S and a molecular weight of 487.84 g/mol. Its IUPAC name is 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
PubChem CID87613481
Molecular FormulaC20H13ClF3NO6S
Molecular Weight487.84 g/mol
Exact Mass487.01
IUPAC Name6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccc(Cl)c(OCc3ccccc3)c2)n1
InChIInChI=1S/C20H13ClF3NO6S/c21-14-7-6-13(10-17(14)30-11-12-4-2-1-3-5-12)18-16(9-8-15(25-18)19(26)27)31-32(28,29)20(22,23)24/h1-10H,11H2,(H,26,27)
InChIKeySKMRHULKPAGNCU-UHFFFAOYSA-N
XLogP4.91
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-5-ethoxyphenyl)-6-[4-chloro-3-[(4-methoxyphenyl)methoxy]phenyl]pyridine-2-carboxylic acid
CID 68887736
5,6-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 166479827
6-(4-chloro-3-fluoro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methoxy]pyridine-2-carboxylic acid
CID 66869646
6-(3-ethyl-4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 174420705
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801
6-[4-chloro-3-[3-(diethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carboxylic acid
CID 66720986
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid (CID 87613481) is 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid is O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccc(Cl)c(OCc3ccccc3)c2)n1.
What is the InChIKey of 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
The InChIKey is SKMRHULKPAGNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO6S/c21-14-7-6-13(10-17(14)30-11-12-4-2-1-3-5-12)18-16(9-8-15(25-18)19(26)27)31-32(28,29)20(22,23)24/h1-10H,11H2,(H,26,27).
What are the key properties of 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid?
6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid has a molecular weight of 487.84 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 87613481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).