2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid

C12H16O6S — CID 117465732

IUPAC2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O6S/c1-7(12(13)14)9-5-8(17-2)6-10(11(9)18-3)19(4,15)16/h5-7H,1-4H3,(H,13,14)
InChIKeyLGFMAALVXFZLLA-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.30
Rot. Bonds5

About 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid

2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid (PubChem CID 117465732) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
PubChem CID117465732
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O6S/c1-7(12(13)14)9-5-8(17-2)6-10(11(9)18-3)19(4,15)16/h5-7H,1-4H3,(H,13,14)
InChIKeyLGFMAALVXFZLLA-UHFFFAOYSA-N
XLogP1.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117468875
1-(2,5-dimethoxy-3-methylsulfonylphenyl)ethanol
CID 117404933
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
CID 84806180
N-[(2,5-dimethoxy-3-methylsulfonylphenyl)methyl]hydroxylamine
CID 117407158
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
2-(4,6-dimethoxynaphthalen-1-yl)propanoic acid
CID 131855492
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117400479
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
CID 117411443
2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117353320
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid (CID 117465732) is 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid is COc1cc(C(C)C(=O)O)c(OC)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
The InChIKey is LGFMAALVXFZLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-7(12(13)14)9-5-8(17-2)6-10(11(9)18-3)19(4,15)16/h5-7H,1-4H3,(H,13,14).
What are the key properties of 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid?
2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117465732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).