3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid

C23H14ClF3N2O3S — CID 57468919

IUPAC3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C23H14ClF3N2O3S/c24-18-9-7-14(8-10-18)20-13-21(23(25,26)27)29-22(28-20)17-5-1-3-15(11-17)16-4-2-6-19(12-16)33(30,31)32/h1-13H,(H,30,31,32)
InChIKeyUZXYLJOTHLSZKV-UHFFFAOYSA-N
MW490.89 g/mol
LogP6.40
Rot. Bonds4

About 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid

3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid (PubChem CID 57468919) has the molecular formula C23H14ClF3N2O3S and a molecular weight of 490.89 g/mol. Its IUPAC name is 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
PubChem CID57468919
Molecular FormulaC23H14ClF3N2O3S
Molecular Weight490.89 g/mol
Exact Mass490.04
IUPAC Name3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C23H14ClF3N2O3S/c24-18-9-7-14(8-10-18)20-13-21(23(25,26)27)29-22(28-20)17-5-1-3-15(11-17)16-4-2-6-19(12-16)33(30,31)32/h1-13H,(H,30,31,32)
InChIKeyUZXYLJOTHLSZKV-UHFFFAOYSA-N
XLogP6.40
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
CID 57468918
4-(4-chlorophenyl)-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 154708171
2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586364
2-chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363
N-tert-butyl-3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide
CID 67393019
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(3-phenylphenyl)-6-(trifluoromethyl)pyrimidine
CID 151250350
3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
CID 57469016
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586574
5-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]thiophene-2-sulfonamide
CID 57468902
5-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
CID 68697302
4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57468700
4-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid?
The IUPAC name of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid (CID 57468919) is 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid?
The canonical SMILES for 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(-c2cccc(-c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid?
The InChIKey is UZXYLJOTHLSZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3S/c24-18-9-7-14(8-10-18)20-13-21(23(25,26)27)29-22(28-20)17-5-1-3-15(11-17)16-4-2-6-19(12-16)33(30,31)32/h1-13H,(H,30,31,32).
What are the key properties of 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid?
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid has a molecular weight of 490.89 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 57468919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).