2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid

C11H14O4S — CID 117357836

IUPAC2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
SMILESCc1cc(CC(=O)O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C11H14O4S/c1-7-4-9(6-11(12)13)10(5-8(7)2)16(3,14)15/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyLKKSDYLBRQTLJC-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.33
Rot. Bonds3

About 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid

2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid (PubChem CID 117357836) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
PubChem CID117357836
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
SMILESCc1cc(CC(=O)O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C11H14O4S/c1-7-4-9(6-11(12)13)10(5-8(7)2)16(3,14)15/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyLKKSDYLBRQTLJC-UHFFFAOYSA-N
XLogP1.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461944
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
CID 117409770
N-[(5-methoxy-4-methyl-2-methylsulfonylphenyl)methyl]hydroxylamine
CID 117365232
1-chloro-4,5-dimethyl-2-methylsulfonylbenzene
CID 22101507
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid (CID 117357836) is 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid is Cc1cc(CC(=O)O)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid?
The InChIKey is LKKSDYLBRQTLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-7-4-9(6-11(12)13)10(5-8(7)2)16(3,14)15/h4-5H,6H2,1-3H3,(H,12,13).
What are the key properties of 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid?
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 117357836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).