(3-fluoro-2-hydroxypropyl) methanesulfonate

C4H9FO4S — CID 130127423

IUPAC(3-fluoro-2-hydroxypropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(O)CF
InChIInChI=1S/C4H9FO4S/c1-10(7,8)9-3-4(6)2-5/h4,6H,2-3H2,1H3
InChIKeyWRIHEPQTJRMZFG-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.71
Rot. Bonds4

About (3-fluoro-2-hydroxypropyl) methanesulfonate

(3-fluoro-2-hydroxypropyl) methanesulfonate (PubChem CID 130127423) has the molecular formula C4H9FO4S and a molecular weight of 172.18 g/mol. Its IUPAC name is (3-fluoro-2-hydroxypropyl) methanesulfonate.

Molecular Properties

Compound Name(3-fluoro-2-hydroxypropyl) methanesulfonate
PubChem CID130127423
Molecular FormulaC4H9FO4S
Molecular Weight172.18 g/mol
Exact Mass172.02
IUPAC Name(3-fluoro-2-hydroxypropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(O)CF
InChIInChI=1S/C4H9FO4S/c1-10(7,8)9-3-4(6)2-5/h4,6H,2-3H2,1H3
InChIKeyWRIHEPQTJRMZFG-UHFFFAOYSA-N
XLogP-0.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3-fluoro-2-hydroxypropyl) methanesulfonate?
The IUPAC name of (3-fluoro-2-hydroxypropyl) methanesulfonate (CID 130127423) is (3-fluoro-2-hydroxypropyl) methanesulfonate.
What is the SMILES notation for (3-fluoro-2-hydroxypropyl) methanesulfonate?
The canonical SMILES for (3-fluoro-2-hydroxypropyl) methanesulfonate is CS(=O)(=O)OCC(O)CF.
What is the InChIKey of (3-fluoro-2-hydroxypropyl) methanesulfonate?
The InChIKey is WRIHEPQTJRMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO4S/c1-10(7,8)9-3-4(6)2-5/h4,6H,2-3H2,1H3.
What are the key properties of (3-fluoro-2-hydroxypropyl) methanesulfonate?
(3-fluoro-2-hydroxypropyl) methanesulfonate has a molecular weight of 172.18 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-hydroxypropyl) methanesulfonate is sourced from PubChem (CID 130127423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).