3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal

C11H13FO5S — CID 174951700

IUPAC3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal
SMILESO=CCCOc1cccc(S(=O)(=O)C(F)CO)c1
InChIInChI=1S/C11H13FO5S/c12-11(8-14)18(15,16)10-4-1-3-9(7-10)17-6-2-5-13/h1,3-5,7,11,14H,2,6,8H2
InChIKeyOXNVJWNAFQBOLG-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.72
Rot. Bonds7

About 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal

3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal (PubChem CID 174951700) has the molecular formula C11H13FO5S and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal.

Molecular Properties

Compound Name3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal
PubChem CID174951700
Molecular FormulaC11H13FO5S
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Name3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal
SMILESO=CCCOc1cccc(S(=O)(=O)C(F)CO)c1
InChIInChI=1S/C11H13FO5S/c12-11(8-14)18(15,16)10-4-1-3-9(7-10)17-6-2-5-13/h1,3-5,7,11,14H,2,6,8H2
InChIKeyOXNVJWNAFQBOLG-UHFFFAOYSA-N
XLogP0.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal?
The IUPAC name of 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal (CID 174951700) is 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal.
What is the SMILES notation for 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal?
The canonical SMILES for 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal is O=CCCOc1cccc(S(=O)(=O)C(F)CO)c1.
What is the InChIKey of 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal?
The InChIKey is OXNVJWNAFQBOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5S/c12-11(8-14)18(15,16)10-4-1-3-9(7-10)17-6-2-5-13/h1,3-5,7,11,14H,2,6,8H2.
What are the key properties of 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal?
3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal has a molecular weight of 276.29 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-fluoro-2-hydroxyethyl)sulfonylphenoxy]propanal is sourced from PubChem (CID 174951700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).