2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid

C11H14O6S — CID 117438167

IUPAC2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1CC(=O)O
InChIInChI=1S/C11H14O6S/c1-16-8-4-5-9(17-2)11(18(3,14)15)7(8)6-10(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyWEJUOOHBBVNUDH-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.73
Rot. Bonds5

About 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid

2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid (PubChem CID 117438167) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
PubChem CID117438167
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1CC(=O)O
InChIInChI=1S/C11H14O6S/c1-16-8-4-5-9(17-2)11(18(3,14)15)7(8)6-10(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyWEJUOOHBBVNUDH-UHFFFAOYSA-N
XLogP0.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dimethoxy-2-methylsulfonylphenyl)methanamine
CID 117365219
2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117353050
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
1-(3,6-dimethoxy-2-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117463599
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117468915
2-(2,6-diamino-3-methoxyphenyl)acetic acid
CID 171010490
2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117467276
2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117498779
2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84806650
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
2-(6-amino-2-fluoro-3-methoxyphenyl)acetic acid
CID 171034052

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid (CID 117438167) is 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid is COc1ccc(OC)c(S(C)(=O)=O)c1CC(=O)O.
What is the InChIKey of 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
The InChIKey is WEJUOOHBBVNUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-16-8-4-5-9(17-2)11(18(3,14)15)7(8)6-10(12)13/h4-5H,6H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid has a molecular weight of 274.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 117438167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).