(2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate

C7H7F3N2O3S — CID 147797075

IUPAC(2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(c1cncnc1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O3S/c1-16(13,14)15-6(7(8,9)10)5-2-11-4-12-3-5/h2-4,6H,1H3
InChIKeyHKTVNEYENNRQTO-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.06
Rot. Bonds3

About (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate

(2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate (PubChem CID 147797075) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.20 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate
PubChem CID147797075
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.20 g/mol
Exact Mass256.01
IUPAC Name(2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(c1cncnc1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O3S/c1-16(13,14)15-6(7(8,9)10)5-2-11-4-12-3-5/h2-4,6H,1H3
InChIKeyHKTVNEYENNRQTO-UHFFFAOYSA-N
XLogP1.06
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate?
The IUPAC name of (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate (CID 147797075) is (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate.
What is the SMILES notation for (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate?
The canonical SMILES for (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate is CS(=O)(=O)OC(c1cncnc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate?
The InChIKey is HKTVNEYENNRQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S/c1-16(13,14)15-6(7(8,9)10)5-2-11-4-12-3-5/h2-4,6H,1H3.
What are the key properties of (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate?
(2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate has a molecular weight of 256.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-pyrimidin-5-ylethyl) methanesulfonate is sourced from PubChem (CID 147797075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).