2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid

C10H12O6S — CID 23034305

IUPAC2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
SMILESCOC(C(=O)O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C10H12O6S/c1-15-9(10(11)12)7-4-3-5-8(6-7)16-17(2,13)14/h3-6,9H,1-2H3,(H,11,12)
InChIKeyYKGQBNOINSXUHD-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.80
Rot. Bonds5

About 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid

2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid (PubChem CID 23034305) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
PubChem CID23034305
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
SMILESCOC(C(=O)O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C10H12O6S/c1-15-9(10(11)12)7-4-3-5-8(6-7)16-17(2,13)14/h3-6,9H,1-2H3,(H,11,12)
InChIKeyYKGQBNOINSXUHD-UHFFFAOYSA-N
XLogP0.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
CID 23034212
methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
CID 87297807
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
2-methoxy-2-[3-(methylsulfamoyl)phenyl]acetic acid
CID 22707109
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
2-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 122534355
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid
CID 129161428
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid?
The IUPAC name of 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid (CID 23034305) is 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid.
What is the SMILES notation for 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid?
The canonical SMILES for 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid is COC(C(=O)O)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid?
The InChIKey is YKGQBNOINSXUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-15-9(10(11)12)7-4-3-5-8(6-7)16-17(2,13)14/h3-6,9H,1-2H3,(H,11,12).
What are the key properties of 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid?
2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid has a molecular weight of 260.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid is sourced from PubChem (CID 23034305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).