6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid

C28H19F3N2O5S2 — CID 25002957

IUPAC6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(S(=O)(=O)O)c(C(F)(F)F)c(-c4ccncn4)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C28H19F3N2O5S2/c1-39(34,35)19-9-7-17(8-10-19)20-11-12-21-22(25(20)18-5-3-2-4-6-18)15-23(24-13-14-32-16-33-24)26(28(29,30)31)27(21)40(36,37)38/h2-16H,1H3,(H,36,37,38)
InChIKeyCTUKQEOPNIKHDP-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.30
Rot. Bonds5

About 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid

6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid (PubChem CID 25002957) has the molecular formula C28H19F3N2O5S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid
PubChem CID25002957
Molecular FormulaC28H19F3N2O5S2
Molecular Weight584.60 g/mol
Exact Mass584.07
IUPAC Name6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(S(=O)(=O)O)c(C(F)(F)F)c(-c4ccncn4)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C28H19F3N2O5S2/c1-39(34,35)19-9-7-17(8-10-19)20-11-12-21-22(25(20)18-5-3-2-4-6-18)15-23(24-13-14-32-16-33-24)26(28(29,30)31)27(21)40(36,37)38/h2-16H,1H3,(H,36,37,38)
InChIKeyCTUKQEOPNIKHDP-UHFFFAOYSA-N
XLogP6.30
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid?
The IUPAC name of 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid (CID 25002957) is 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid is CS(=O)(=O)c1ccc(-c2ccc3c(S(=O)(=O)O)c(C(F)(F)F)c(-c4ccncn4)cc3c2-c2ccccc2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid?
The InChIKey is CTUKQEOPNIKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O5S2/c1-39(34,35)19-9-7-17(8-10-19)20-11-12-21-22(25(20)18-5-3-2-4-6-18)15-23(24-13-14-32-16-33-24)26(28(29,30)31)27(21)40(36,37)38/h2-16H,1H3,(H,36,37,38).
What are the key properties of 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid?
6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid has a molecular weight of 584.60 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-5-phenyl-3-pyrimidin-4-yl-2-(trifluoromethyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 25002957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).