2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate

C6H5F2N2O2S- — CID 57110814

IUPAC2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate
SMILESO=S([O-])CCc1cnc(F)nc1F
InChIInChI=1S/C6H6F2N2O2S/c7-5-4(1-2-13(11)12)3-9-6(8)10-5/h3H,1-2H2,(H,11,12)/p-1
InChIKeyMUIUWMYSJKSJKY-UHFFFAOYSA-M
MW207.18 g/mol
LogP0.18
Rot. Bonds3

About 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate

2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate (PubChem CID 57110814) has the molecular formula C6H5F2N2O2S- and a molecular weight of 207.18 g/mol. Its IUPAC name is 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate
PubChem CID57110814
Molecular FormulaC6H5F2N2O2S-
Molecular Weight207.18 g/mol
Exact Mass207.00
IUPAC Name2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate
SMILESO=S([O-])CCc1cnc(F)nc1F
InChIInChI=1S/C6H6F2N2O2S/c7-5-4(1-2-13(11)12)3-9-6(8)10-5/h3H,1-2H2,(H,11,12)/p-1
InChIKeyMUIUWMYSJKSJKY-UHFFFAOYSA-M
XLogP0.18
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.18
H-Bond Donors ≤ 50
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 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate?
The IUPAC name of 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate (CID 57110814) is 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate.
What is the SMILES notation for 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate?
The canonical SMILES for 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate is O=S([O-])CCc1cnc(F)nc1F.
What is the InChIKey of 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate?
The InChIKey is MUIUWMYSJKSJKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6F2N2O2S/c7-5-4(1-2-13(11)12)3-9-6(8)10-5/h3H,1-2H2,(H,11,12)/p-1.
What are the key properties of 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate?
2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate has a molecular weight of 207.18 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoropyrimidin-5-yl)ethanesulfinate is sourced from PubChem (CID 57110814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).