(3-fluorophenyl) methanesulfonate

C7H7FO3S — CID 15445368

IUPAC(3-fluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(F)c1
InChIInChI=1S/C7H7FO3S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyGPYLNPJKBPZTRF-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.16
Rot. Bonds2

About (3-fluorophenyl) methanesulfonate

(3-fluorophenyl) methanesulfonate (PubChem CID 15445368) has the molecular formula C7H7FO3S and a molecular weight of 190.19 g/mol. Its IUPAC name is (3-fluorophenyl) methanesulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) methanesulfonate
PubChem CID15445368
Molecular FormulaC7H7FO3S
Molecular Weight190.19 g/mol
Exact Mass190.01
IUPAC Name(3-fluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(F)c1
InChIInChI=1S/C7H7FO3S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyGPYLNPJKBPZTRF-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluorophenyl) methanesulfonate?
The IUPAC name of (3-fluorophenyl) methanesulfonate (CID 15445368) is (3-fluorophenyl) methanesulfonate.
What is the SMILES notation for (3-fluorophenyl) methanesulfonate?
The canonical SMILES for (3-fluorophenyl) methanesulfonate is CS(=O)(=O)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) methanesulfonate?
The InChIKey is GPYLNPJKBPZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO3S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h2-5H,1H3.
What are the key properties of (3-fluorophenyl) methanesulfonate?
(3-fluorophenyl) methanesulfonate has a molecular weight of 190.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) methanesulfonate is sourced from PubChem (CID 15445368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).