2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid

C12H16O5S — CID 81229600

IUPAC2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCOc1cccc(CS(=O)(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H16O5S/c1-12(2,11(13)14)18(15,16)8-9-5-4-6-10(7-9)17-3/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyHRHPHGMWXOOGDJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.47
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid

2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 81229600) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID81229600
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCOc1cccc(CS(=O)(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H16O5S/c1-12(2,11(13)14)18(15,16)8-9-5-4-6-10(7-9)17-3/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyHRHPHGMWXOOGDJ-UHFFFAOYSA-N
XLogP1.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282656
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
2-[(3-methoxyphenyl)methylsulfamoyl]acetic acid
CID 43361997
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
(2S)-N-ethyl-2-[(3-methoxyphenyl)methylsulfonyl]-N-phenylpropanamide
CID 51947128
(3-methoxyphenyl)(113C)methanol
CID 11593446
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
CID 102939650

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid (CID 81229600) is 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid is COc1cccc(CS(=O)(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is HRHPHGMWXOOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-12(2,11(13)14)18(15,16)8-9-5-4-6-10(7-9)17-3/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid?
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).