4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid

C12H16O5S — CID 117433758

IUPAC4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1CCCC(=O)O
InChIInChI=1S/C12H16O5S/c1-17-11-7-6-10(18(2,15)16)8-9(11)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyGHLZUAWUEIEEAT-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.51
Rot. Bonds6

About 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid

4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid (PubChem CID 117433758) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
PubChem CID117433758
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1CCCC(=O)O
InChIInChI=1S/C12H16O5S/c1-17-11-7-6-10(18(2,15)16)8-9(11)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyGHLZUAWUEIEEAT-UHFFFAOYSA-N
XLogP1.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
3-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 120820491
(2-methoxy-5-methylsulfonylphenyl)methanesulfonyl chloride
CID 117481135
3-[(2-methoxy-5-methylsulfonylbenzoyl)-methylamino]propanoic acid
CID 120687388
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
2-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetic acid
CID 16770686
4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
CID 117463611
7-(2-methoxyphenyl)heptanoic acid
CID 59451681

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid (CID 117433758) is 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid is COc1ccc(S(C)(=O)=O)cc1CCCC(=O)O.
What is the InChIKey of 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid?
The InChIKey is GHLZUAWUEIEEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-17-11-7-6-10(18(2,15)16)8-9(11)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid?
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117433758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).