2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid

C12H15FO5S — CID 107675513

IUPAC2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
SMILESCCCS(=O)(=O)CCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FO5S/c1-2-6-19(16,17)7-5-18-9-3-4-10(12(14)15)11(13)8-9/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyXAQNWPCCQWQYPG-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.73
Rot. Bonds7

About 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid

2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid (PubChem CID 107675513) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
PubChem CID107675513
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
SMILESCCCS(=O)(=O)CCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H15FO5S/c1-2-6-19(16,17)7-5-18-9-3-4-10(12(14)15)11(13)8-9/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyXAQNWPCCQWQYPG-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile
CID 106735277
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
1-bromo-4-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 65202505
4-butoxy-2-fluorobenzoate
CID 7015592
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanone
CID 106725008

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid?
The IUPAC name of 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid (CID 107675513) is 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid?
The canonical SMILES for 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid is CCCS(=O)(=O)CCOc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid?
The InChIKey is XAQNWPCCQWQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-2-6-19(16,17)7-5-18-9-3-4-10(12(14)15)11(13)8-9/h3-4,8H,2,5-7H2,1H3,(H,14,15).
What are the key properties of 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid?
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid has a molecular weight of 290.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 107675513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).