5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid

C14H17FO5S — CID 115297907

IUPAC5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
SMILESCS(=O)(=O)C1CCCC(Oc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C14H17FO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-6-5-9(15)7-12(13)14(16)17/h5-7,10-11H,2-4,8H2,1H3,(H,16,17)
InChIKeyXQKNSNWYKYKWEI-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds4

About 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid

5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid (PubChem CID 115297907) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
PubChem CID115297907
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
SMILESCS(=O)(=O)C1CCCC(Oc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C14H17FO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-6-5-9(15)7-12(13)14(16)17/h5-7,10-11H,2-4,8H2,1H3,(H,16,17)
InChIKeyXQKNSNWYKYKWEI-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 107013979
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
CID 81332358
1-[3-fluoro-4-(3-methylsulfonylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 107686626
2-cyclopentyloxy-5-(dimethylsulfamoyl)benzoic acid
CID 61379309
5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
CID 117096010
(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
CID 102946952
2-cyclopentyloxy-5-iodobenzoic acid
CID 82995934
2-cyclobutyloxy-5-(ethylsulfamoyl)benzoic acid
CID 69290489
5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene
CID 114320751

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
The IUPAC name of 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid (CID 115297907) is 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid is CS(=O)(=O)C1CCCC(Oc2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
The InChIKey is XQKNSNWYKYKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-21(18,19)11-4-2-3-10(8-11)20-13-6-5-9(15)7-12(13)14(16)17/h5-7,10-11H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid?
5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 115297907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).