methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate

C6H7FN2O5S — CID 123710185

IUPACmethyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate
SMILESCOS(=O)(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C6H7FN2O5S/c1-14-15(12,13)3-9-2-4(7)5(10)8-6(9)11/h2H,3H2,1H3,(H,8,10,11)
InChIKeyJMSBDDYCUCFHIG-UHFFFAOYSA-N
MW238.20 g/mol
LogP-1.39
Rot. Bonds3

About methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate

methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate (PubChem CID 123710185) has the molecular formula C6H7FN2O5S and a molecular weight of 238.20 g/mol. Its IUPAC name is methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate
PubChem CID123710185
Molecular FormulaC6H7FN2O5S
Molecular Weight238.20 g/mol
Exact Mass238.01
IUPAC Namemethyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate
SMILESCOS(=O)(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C6H7FN2O5S/c1-14-15(12,13)3-9-2-4(7)5(10)8-6(9)11/h2H,3H2,1H3,(H,8,10,11)
InChIKeyJMSBDDYCUCFHIG-UHFFFAOYSA-N
XLogP-1.39
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
CID 64341367
1-Methanesulfonyl-5-fluorouracil
CID 582755
5-Fluoropyrimidine-2,4(1H,3H)-dione--(methanesulfinyl)methane (1/1)
CID 71416720
1-Butanesulfonyl-5-fluorouracil
CID 582626
5-Fluoro-1-(methylsulfanylmethyl)pyrimidine-2,4-dione
CID 13897888
5-Fluoro-1-(methylsulfinylmethyl)pyrimidine-2,4-dione
CID 13897890
1-Ethylsulfonyl-5-fluoropyrimidine-2,4-dione
CID 21520985
5-Fluoro-1-(methylsulfonylmethyl)pyrimidine-2,4-dione
CID 13897892
1-(2,2-Difluoroethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 64339829
2,4-Dioxo-1-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonyl chloride
CID 64340217
1-(2-Fluoroethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 80695461
1-(3-Fluoropropyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 81114146

Frequently Asked Questions

What is the IUPAC name of methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate?
The IUPAC name of methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate (CID 123710185) is methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate.
What is the SMILES notation for methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate?
The canonical SMILES for methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate is COS(=O)(=O)Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate?
The InChIKey is JMSBDDYCUCFHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O5S/c1-14-15(12,13)3-9-2-4(7)5(10)8-6(9)11/h2H,3H2,1H3,(H,8,10,11).
What are the key properties of methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate?
methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate has a molecular weight of 238.20 g/mol, XLogP of -1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5-fluoro-2,4-dioxopyrimidin-1-yl)methanesulfonate is sourced from PubChem (CID 123710185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).