[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate

C7H9FN2O4S — CID 89392669

IUPAC[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ncc(F)cn1
InChIInChI=1S/C7H9FN2O4S/c1-15(12,13)14-4-6(11)7-9-2-5(8)3-10-7/h2-3,6,11H,4H2,1H3/t6-/m1/s1
InChIKeySSZSSPPZHISVHM-ZCFIWIBFSA-N
MW236.22 g/mol
LogP-0.37
Rot. Bonds4

About [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate

[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate (PubChem CID 89392669) has the molecular formula C7H9FN2O4S and a molecular weight of 236.22 g/mol. Its IUPAC name is [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate
PubChem CID89392669
Molecular FormulaC7H9FN2O4S
Molecular Weight236.22 g/mol
Exact Mass236.03
IUPAC Name[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ncc(F)cn1
InChIInChI=1S/C7H9FN2O4S/c1-15(12,13)14-4-6(11)7-9-2-5(8)3-10-7/h2-3,6,11H,4H2,1H3/t6-/m1/s1
InChIKeySSZSSPPZHISVHM-ZCFIWIBFSA-N
XLogP-0.37
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-0.37
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

US10058550, Example 383.0
CID 122702059
[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxypropyl] methanesulfonate
CID 57662542
1-(5-Fluoropyrimidin-2-yl)ethanol
CID 66570653
1-(5-Fluoropyrimidin-2-yl)-2-methoxyethanol
CID 68846580
2-(5-Fluoropyrimidin-2-yl)-2-methoxyethanol
CID 68846583
(5-Fluoropyrimidin-2-yl)methanol
CID 71699980
(1R,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701438
(1R,2S)-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701611
(1S,2R)-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122702200
1-(5-Fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122702643
(5-Fluoropyrimidin-2-yl)methyl methanesulfonate
CID 124175835
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 126553352

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate?
The IUPAC name of [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate (CID 89392669) is [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)c1ncc(F)cn1.
What is the InChIKey of [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate?
The InChIKey is SSZSSPPZHISVHM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H9FN2O4S/c1-15(12,13)14-4-6(11)7-9-2-5(8)3-10-7/h2-3,6,11H,4H2,1H3/t6-/m1/s1.
What are the key properties of [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate?
[(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate has a molecular weight of 236.22 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxyethyl] methanesulfonate is sourced from PubChem (CID 89392669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).