5-ethylsulfonyl-2-fluorobenzoic acid

C9H9FO4S — CID 21100299

IUPAC5-ethylsulfonyl-2-fluorobenzoic acid
SMILESCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C9H9FO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyPEGYNVXLVMKJDU-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.32
Rot. Bonds3

About 5-ethylsulfonyl-2-fluorobenzoic acid

5-ethylsulfonyl-2-fluorobenzoic acid (PubChem CID 21100299) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-2-fluorobenzoic acid
PubChem CID21100299
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name5-ethylsulfonyl-2-fluorobenzoic acid
SMILESCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C9H9FO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyPEGYNVXLVMKJDU-UHFFFAOYSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-ethylsulfonyl-2-fluorobenzoic acid (CID 21100299) is 5-ethylsulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-ethylsulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-ethylsulfonyl-2-fluorobenzoic acid is CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-ethylsulfonyl-2-fluorobenzoic acid?
The InChIKey is PEGYNVXLVMKJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 5-ethylsulfonyl-2-fluorobenzoic acid?
5-ethylsulfonyl-2-fluorobenzoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 21100299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).