4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid

C12H15FO5S — CID 117468920

IUPAC4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
SMILESCOc1ccc(CCCC(=O)O)c(F)c1S(C)(=O)=O
InChIInChI=1S/C12H15FO5S/c1-18-9-7-6-8(4-3-5-10(14)15)11(13)12(9)19(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyCGQADXHCECCJLE-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.65
Rot. Bonds6

About 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid

4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid (PubChem CID 117468920) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
PubChem CID117468920
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
SMILESCOc1ccc(CCCC(=O)O)c(F)c1S(C)(=O)=O
InChIInChI=1S/C12H15FO5S/c1-18-9-7-6-8(4-3-5-10(14)15)11(13)12(9)19(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyCGQADXHCECCJLE-UHFFFAOYSA-N
XLogP1.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117468915
2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-N-methylethanamine
CID 117407280
O-[2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117412248
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117438167
4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117474669
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
CID 117470028
methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
CID 58147667
4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117485597
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid (CID 117468920) is 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid is COc1ccc(CCCC(=O)O)c(F)c1S(C)(=O)=O.
What is the InChIKey of 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid?
The InChIKey is CGQADXHCECCJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-18-9-7-6-8(4-3-5-10(14)15)11(13)12(9)19(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid?
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid has a molecular weight of 290.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117468920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).