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

C5H3Cl2FN2O3S — CID 122590224

IUPAC(4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C5H3Cl2FN2O3S/c1-14(11,12)13-5-9-3(6)2(8)4(7)10-5/h1H3
InChIKeyWKGSUKDQYKCPQA-UHFFFAOYSA-N
MW261.06 g/mol
LogP1.26
Rot. Bonds2

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

(4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate (PubChem CID 122590224) has the molecular formula C5H3Cl2FN2O3S and a molecular weight of 261.06 g/mol. Its IUPAC name is (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate.

Molecular Properties

Compound Name(4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate
PubChem CID122590224
Molecular FormulaC5H3Cl2FN2O3S
Molecular Weight261.06 g/mol
Exact Mass259.92
IUPAC Name(4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C5H3Cl2FN2O3S/c1-14(11,12)13-5-9-3(6)2(8)4(7)10-5/h1H3
InChIKeyWKGSUKDQYKCPQA-UHFFFAOYSA-N
XLogP1.26
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Trichloro-5-fluoropyrimidine
CID 13388993
4,6-Dichloro-5-fluoro-2-(methylsulfanyl)pyrimidine
CID 22378277
4,6-Dichloro-5-fluoro-2-methanesulfonylpyrimidine
CID 86616257
2,4-Dichloro-6-fluoro-5-methylsulfonylpyrimidine
CID 22158572
4-Chloro-5,6-difluoro-2-methoxypyrimidine
CID 54087484
N-(2,6-dichloro-5-fluoro-pyrimidin-4-yl)-N-methyl-methanesulfonamide
CID 86624844
2,4-Dichloro-5-fluoro-6-methylsulfonylpyrimidine
CID 88684757
N-(2,6-dichloro-5-fluoropyrimidin-4-yl)ethanesulfonamide
CID 91341730
6-Chloro-5-fluoro-2-methanesulfonylpyrimidin-4-amine
CID 129164603
(4,6-Dichloro-5-fluoropyrimidin-2-yl)methanesulfinate
CID 174763356
4,6-Dichloro-5-fluoro-2-(methylsulfonylmethyl)pyrimidine
CID 80550412
4,6-Dichloro-5-fluoro-2-(1-methylsulfonylethyl)pyrimidine
CID 116633050

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate?
The IUPAC name of (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate (CID 122590224) is (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate.
What is the SMILES notation for (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate?
The canonical SMILES for (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate is CS(=O)(=O)Oc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate?
The InChIKey is WKGSUKDQYKCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2FN2O3S/c1-14(11,12)13-5-9-3(6)2(8)4(7)10-5/h1H3.
What are the key properties of (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate?
(4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate has a molecular weight of 261.06 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-5-fluoropyrimidin-2-yl) methanesulfonate is sourced from PubChem (CID 122590224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).