[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid

C19H15F3N2O3S — CID 174961919

IUPAC[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
SMILESO=S(O)Cc1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H15F3N2O3S/c20-19(21,22)17-10-16(23-18(24-17)12-28(25)26)14-7-4-8-15(9-14)27-11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,25,26)
InChIKeyHYFTVXXUBADQQQ-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.46
Rot. Bonds6

About [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid

[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid (PubChem CID 174961919) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
PubChem CID174961919
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
SMILESO=S(O)Cc1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H15F3N2O3S/c20-19(21,22)17-10-16(23-18(24-17)12-28(25)26)14-7-4-8-15(9-14)27-11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,25,26)
InChIKeyHYFTVXXUBADQQQ-UHFFFAOYSA-N
XLogP4.46
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The IUPAC name of [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid (CID 174961919) is [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid.
What is the SMILES notation for [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The canonical SMILES for [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid is O=S(O)Cc1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The InChIKey is HYFTVXXUBADQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c20-19(21,22)17-10-16(23-18(24-17)12-28(25)26)14-7-4-8-15(9-14)27-11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,25,26).
What are the key properties of [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 408.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid is sourced from PubChem (CID 174961919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).