1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

C11H11FO5S — CID 117437970

IUPAC1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)c1c(O)ccc(C2(C(=O)O)CC2)c1F
InChIInChI=1S/C11H11FO5S/c1-18(16,17)9-7(13)3-2-6(8(9)12)11(4-5-11)10(14)15/h2-3,13H,4-5H2,1H3,(H,14,15)
InChIKeyXDBCWYBOACSZKB-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.05
Rot. Bonds3

About 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117437970) has the molecular formula C11H11FO5S and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117437970
Molecular FormulaC11H11FO5S
Molecular Weight274.27 g/mol
Exact Mass274.03
IUPAC Name1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)c1c(O)ccc(C2(C(=O)O)CC2)c1F
InChIInChI=1S/C11H11FO5S/c1-18(16,17)9-7(13)3-2-6(8(9)12)11(4-5-11)10(14)15/h2-3,13H,4-5H2,1H3,(H,14,15)
InChIKeyXDBCWYBOACSZKB-UHFFFAOYSA-N
XLogP1.05
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117465574
1-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117437969
1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117434862
1-(2,3-difluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117328262
1-(3-fluoro-2-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299936
1-(3-bromo-2-fluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466688
1-(2-hydroxy-5-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 117322078
1-(2,4-dihydroxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344788
1-(2-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84781133
1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117428983
1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117484100
1-(3-bromo-2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117466659

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 117437970) is 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is CS(=O)(=O)c1c(O)ccc(C2(C(=O)O)CC2)c1F.
What is the InChIKey of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is XDBCWYBOACSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5S/c1-18(16,17)9-7(13)3-2-6(8(9)12)11(4-5-11)10(14)15/h2-3,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117437970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).