(4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate

C5H2Cl2FN2O2S- — CID 174763356

IUPAC(4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate
SMILESO=S([O-])Cc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C5H3Cl2FN2O2S/c6-4-3(8)5(7)10-2(9-4)1-13(11)12/h1H2,(H,11,12)/p-1
InChIKeyDBGDBEZJUOYMFF-UHFFFAOYSA-M
MW244.05 g/mol
LogP1.30
Rot. Bonds2

About (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate

(4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate (PubChem CID 174763356) has the molecular formula C5H2Cl2FN2O2S- and a molecular weight of 244.05 g/mol. Its IUPAC name is (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate.

Molecular Properties

Compound Name(4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate
PubChem CID174763356
Molecular FormulaC5H2Cl2FN2O2S-
Molecular Weight244.05 g/mol
Exact Mass242.92
IUPAC Name(4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate
SMILESO=S([O-])Cc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C5H3Cl2FN2O2S/c6-4-3(8)5(7)10-2(9-4)1-13(11)12/h1H2,(H,11,12)/p-1
InChIKeyDBGDBEZJUOYMFF-UHFFFAOYSA-M
XLogP1.30
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-5-fluoro-2-methylpyrimidine
CID 13731033
4,6-Dichloro-2-ethyl-5-fluoropyrimidine
CID 55264154
2,4-Dichloro-6-fluoro-5-methylsulfonylpyrimidine
CID 22158572
4,6-Dichloro-5-fluoro-2-(fluoromethyl)pyrimidine
CID 58000547
4,6-Dichloro-2-difluoromethyl-5-fluoropyrimidine
CID 58000548
N-(2,6-dichloro-5-fluoropyrimidin-4-yl)ethanesulfonamide
CID 91341730
(4,6-Dichloro-5-fluoropyrimidin-2-yl) methanesulfonate
CID 122590224
4,6-Dichloro-5-fluoro-2-(methylsulfanylmethyl)pyrimidine
CID 80550183
4,6-Dichloro-5-fluoro-2-(propylsulfanylmethyl)pyrimidine
CID 80550189
2-(Butan-2-ylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
CID 80550232
4,6-Dichloro-2-(ethylsulfanylmethyl)-5-fluoropyrimidine
CID 80550300
2-(Tert-butylsulfanylmethyl)-4,6-dichloro-5-fluoropyrimidine
CID 80550319

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate?
The IUPAC name of (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate (CID 174763356) is (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate.
What is the SMILES notation for (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate?
The canonical SMILES for (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate is O=S([O-])Cc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate?
The InChIKey is DBGDBEZJUOYMFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H3Cl2FN2O2S/c6-4-3(8)5(7)10-2(9-4)1-13(11)12/h1H2,(H,11,12)/p-1.
What are the key properties of (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate?
(4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate has a molecular weight of 244.05 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-5-fluoropyrimidin-2-yl)methanesulfinate is sourced from PubChem (CID 174763356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).