[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid

C18H13F3N2O3S — CID 174558226

IUPAC[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1[nH]c(C(F)(F)F)nc(-c2ccc(CS(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)17-22-15(13-8-6-11(7-9-13)10-27(25)26)14(16(24)23-17)12-4-2-1-3-5-12/h1-9H,10H2,(H,25,26)(H,22,23,24)
InChIKeyYVBQGBZTLZYAGM-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.84
Rot. Bonds4

About [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid

[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174558226) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid
PubChem CID174558226
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1[nH]c(C(F)(F)F)nc(-c2ccc(CS(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)17-22-15(13-8-6-11(7-9-13)10-27(25)26)14(16(24)23-17)12-4-2-1-3-5-12/h1-9H,10H2,(H,25,26)(H,22,23,24)
InChIKeyYVBQGBZTLZYAGM-UHFFFAOYSA-N
XLogP3.84
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid (CID 174558226) is [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid is O=c1[nH]c(C(F)(F)F)nc(-c2ccc(CS(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is YVBQGBZTLZYAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c19-18(20,21)17-22-15(13-8-6-11(7-9-13)10-27(25)26)14(16(24)23-17)12-4-2-1-3-5-12/h1-9H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid?
[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 394.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174558226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).