3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate

C21H17ClF3N2O5S2- — CID 154084500

IUPAC3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(C(CCCl)S(=O)(=O)[O-])c2-c2ccccc2)cc1
InChIInChI=1S/C21H18ClF3N2O5S2/c1-33(28,29)15-9-7-14(8-10-15)18-17(13-5-3-2-4-6-13)19(16(11-12-22)34(30,31)32)27-20(26-18)21(23,24)25/h2-10,16H,11-12H2,1H3,(H,30,31,32)/p-1
InChIKeyDUKYCIKXLIZRDU-UHFFFAOYSA-M
MW533.96 g/mol
LogP4.45
Rot. Bonds7

About 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate

3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate (PubChem CID 154084500) has the molecular formula C21H17ClF3N2O5S2- and a molecular weight of 533.96 g/mol. Its IUPAC name is 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
PubChem CID154084500
Molecular FormulaC21H17ClF3N2O5S2-
Molecular Weight533.96 g/mol
Exact Mass533.02
IUPAC Name3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(C(CCCl)S(=O)(=O)[O-])c2-c2ccccc2)cc1
InChIInChI=1S/C21H18ClF3N2O5S2/c1-33(28,29)15-9-7-14(8-10-15)18-17(13-5-3-2-4-6-13)19(16(11-12-22)34(30,31)32)27-20(26-18)21(23,24)25/h2-10,16H,11-12H2,1H3,(H,30,31,32)/p-1
InChIKeyDUKYCIKXLIZRDU-UHFFFAOYSA-M
XLogP4.45
TPSA117.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate?
The IUPAC name of 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate (CID 154084500) is 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate.
What is the SMILES notation for 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate?
The canonical SMILES for 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(C(CCCl)S(=O)(=O)[O-])c2-c2ccccc2)cc1.
What is the InChIKey of 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate?
The InChIKey is DUKYCIKXLIZRDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18ClF3N2O5S2/c1-33(28,29)15-9-7-14(8-10-15)18-17(13-5-3-2-4-6-13)19(16(11-12-22)34(30,31)32)27-20(26-18)21(23,24)25/h2-10,16H,11-12H2,1H3,(H,30,31,32)/p-1.
What are the key properties of 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate?
3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate has a molecular weight of 533.96 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate is sourced from PubChem (CID 154084500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).