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

C12H8F3N2O3S- — CID 174962064

IUPAC[4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)10-5-9(7-2-1-3-8(18)4-7)16-11(17-10)6-21(19)20/h1-5,18H,6H2,(H,19,20)/p-1
InChIKeySFLYOHAWDOAZEW-UHFFFAOYSA-M
MW317.27 g/mol
LogP2.25
Rot. Bonds3

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

[4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (PubChem CID 174962064) has the molecular formula C12H8F3N2O3S- and a molecular weight of 317.27 g/mol. Its IUPAC name is [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
PubChem CID174962064
Molecular FormulaC12H8F3N2O3S-
Molecular Weight317.27 g/mol
Exact Mass317.02
IUPAC Name[4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)10-5-9(7-2-1-3-8(18)4-7)16-11(17-10)6-21(19)20/h1-5,18H,6H2,(H,19,20)/p-1
InChIKeySFLYOHAWDOAZEW-UHFFFAOYSA-M
XLogP2.25
TPSA86.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
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-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (CID 174962064) is [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is O=S([O-])Cc1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The InChIKey is SFLYOHAWDOAZEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)10-5-9(7-2-1-3-8(18)4-7)16-11(17-10)6-21(19)20/h1-5,18H,6H2,(H,19,20)/p-1.
What are the key properties of [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
[4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate has a molecular weight of 317.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 174962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).