3-benzoyloxy-2-fluoropropane-1-sulfonic acid

C10H11FO5S — CID 122692790

IUPAC3-benzoyloxy-2-fluoropropane-1-sulfonic acid
SMILESO=C(OCC(F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C10H11FO5S/c11-9(7-17(13,14)15)6-16-10(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14,15)
InChIKeyWMOVRSKWHXHHOT-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.07
Rot. Bonds5

About 3-benzoyloxy-2-fluoropropane-1-sulfonic acid

3-benzoyloxy-2-fluoropropane-1-sulfonic acid (PubChem CID 122692790) has the molecular formula C10H11FO5S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-benzoyloxy-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-benzoyloxy-2-fluoropropane-1-sulfonic acid
PubChem CID122692790
Molecular FormulaC10H11FO5S
Molecular Weight262.26 g/mol
Exact Mass262.03
IUPAC Name3-benzoyloxy-2-fluoropropane-1-sulfonic acid
SMILESO=C(OCC(F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C10H11FO5S/c11-9(7-17(13,14)15)6-16-10(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14,15)
InChIKeyWMOVRSKWHXHHOT-UHFFFAOYSA-N
XLogP1.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-benzoyloxy-2-fluoropropane-1-sulfonic acid (CID 122692790) is 3-benzoyloxy-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-benzoyloxy-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-benzoyloxy-2-fluoropropane-1-sulfonic acid is O=C(OCC(F)CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-2-fluoropropane-1-sulfonic acid?
The InChIKey is WMOVRSKWHXHHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO5S/c11-9(7-17(13,14)15)6-16-10(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14,15).
What are the key properties of 3-benzoyloxy-2-fluoropropane-1-sulfonic acid?
3-benzoyloxy-2-fluoropropane-1-sulfonic acid has a molecular weight of 262.26 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 122692790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).