[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate

C8H10FNO4S — CID 89392644

IUPAC[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ccc(F)cn1
InChIInChI=1S/C8H10FNO4S/c1-15(12,13)14-5-8(11)7-3-2-6(9)4-10-7/h2-4,8,11H,5H2,1H3/t8-/m1/s1
InChIKeyMBZTVMXSKCXXSE-MRVPVSSYSA-N
MW235.24 g/mol
LogP0.23
Rot. Bonds4

About [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate

[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate (PubChem CID 89392644) has the molecular formula C8H10FNO4S and a molecular weight of 235.24 g/mol. Its IUPAC name is [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate
PubChem CID89392644
Molecular FormulaC8H10FNO4S
Molecular Weight235.24 g/mol
Exact Mass235.03
IUPAC Name[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ccc(F)cn1
InChIInChI=1S/C8H10FNO4S/c1-15(12,13)14-5-8(11)7-3-2-6(9)4-10-7/h2-4,8,11H,5H2,1H3/t8-/m1/s1
InChIKeyMBZTVMXSKCXXSE-MRVPVSSYSA-N
XLogP0.23
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate?
The IUPAC name of [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate (CID 89392644) is [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)c1ccc(F)cn1.
What is the InChIKey of [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate?
The InChIKey is MBZTVMXSKCXXSE-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10FNO4S/c1-15(12,13)14-5-8(11)7-3-2-6(9)4-10-7/h2-4,8,11H,5H2,1H3/t8-/m1/s1.
What are the key properties of [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate?
[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate has a molecular weight of 235.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate is sourced from PubChem (CID 89392644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).