4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid

C15H13FO5S — CID 21463773

IUPAC4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1cc(Oc2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C15H13FO5S/c1-9-7-13(21-11-5-3-10(16)4-6-11)14(22(2,19)20)8-12(9)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyFZXCBFBZVQSFRW-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.03
Rot. Bonds4

About 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid

4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid (PubChem CID 21463773) has the molecular formula C15H13FO5S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
PubChem CID21463773
Molecular FormulaC15H13FO5S
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1cc(Oc2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C15H13FO5S/c1-9-7-13(21-11-5-3-10(16)4-6-11)14(22(2,19)20)8-12(9)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyFZXCBFBZVQSFRW-UHFFFAOYSA-N
XLogP3.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
CID 18788907
4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
CID 139991122
2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21487307
2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
CID 21463738
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
CID 11584810
methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
CID 89225954
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride
CID 131727142
5-decan-2-yl-2-(4-fluorophenoxy)benzoic acid
CID 167018510

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid (CID 21463773) is 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid is Cc1cc(Oc2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The InChIKey is FZXCBFBZVQSFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S/c1-9-7-13(21-11-5-3-10(16)4-6-11)14(22(2,19)20)8-12(9)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid?
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid has a molecular weight of 324.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 21463773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).