4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid

C9H9FO5S — CID 43140915

IUPAC4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCO)c1
InChIInChI=1S/C9H9FO5S/c10-7-2-1-6(9(12)13)5-8(7)16(14,15)4-3-11/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyDAANYGAZIVWLIQ-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.29
Rot. Bonds4

About 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid

4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid (PubChem CID 43140915) has the molecular formula C9H9FO5S and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
PubChem CID43140915
Molecular FormulaC9H9FO5S
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCO)c1
InChIInChI=1S/C9H9FO5S/c10-7-2-1-6(9(12)13)5-8(7)16(14,15)4-3-11/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyDAANYGAZIVWLIQ-UHFFFAOYSA-N
XLogP0.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid (CID 43140915) is 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)CCO)c1.
What is the InChIKey of 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
The InChIKey is DAANYGAZIVWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5S/c10-7-2-1-6(9(12)13)5-8(7)16(14,15)4-3-11/h1-2,5,11H,3-4H2,(H,12,13).
What are the key properties of 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid has a molecular weight of 248.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 43140915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).