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

C12H13FO5S — CID 117465574

IUPAC1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1c(O)ccc(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C12H13FO5S/c1-19(17,18)10-8(14)4-3-7(9(10)13)12(11(15)16)5-2-6-12/h3-4,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyIKZSWTZLGHOZAM-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.44
Rot. Bonds3

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

1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117465574) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117465574
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Name1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1c(O)ccc(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C12H13FO5S/c1-19(17,18)10-8(14)4-3-7(9(10)13)12(11(15)16)5-2-6-12/h3-4,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyIKZSWTZLGHOZAM-UHFFFAOYSA-N
XLogP1.44
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117437970
1-(2,3-difluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117328262
1-(3-bromo-2-fluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466688
1-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117437969
1-(2,4-dihydroxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344788
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117484100
1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 117434862
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-(3-fluoro-2-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117299936
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid (CID 117465574) is 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid is CS(=O)(=O)c1c(O)ccc(C2(C(=O)O)CCC2)c1F.
What is the InChIKey of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is IKZSWTZLGHOZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c1-19(17,18)10-8(14)4-3-7(9(10)13)12(11(15)16)5-2-6-12/h3-4,14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.44, 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)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117465574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).