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

C19H14F3N2O3S- — CID 174961918

IUPAC[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
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)/p-1
InChIKeyHYFTVXXUBADQQQ-UHFFFAOYSA-M
MW407.39 g/mol
LogP4.12
Rot. Bonds6

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

[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (PubChem CID 174961918) has the molecular formula C19H14F3N2O3S- and a molecular weight of 407.39 g/mol. Its IUPAC name is [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
PubChem CID174961918
Molecular FormulaC19H14F3N2O3S-
Molecular Weight407.39 g/mol
Exact Mass407.07
IUPAC Name[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
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)/p-1
InChIKeyHYFTVXXUBADQQQ-UHFFFAOYSA-M
XLogP4.12
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]methanesulfinate?
The IUPAC name of [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (CID 174961918) is [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate 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]methanesulfinate?
The InChIKey is HYFTVXXUBADQQQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
[4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate has a molecular weight of 407.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 174961918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).