3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid

C11H14O4S — CID 59648740

IUPAC3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
SMILESCc1ccc(C)c(C(=O)CCS(=O)(=O)O)c1
InChIInChI=1S/C11H14O4S/c1-8-3-4-9(2)10(7-8)11(12)5-6-16(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyFJACBUFYPUQCOC-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.76
Rot. Bonds4

About 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid

3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid (PubChem CID 59648740) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
PubChem CID59648740
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
SMILESCc1ccc(C)c(C(=O)CCS(=O)(=O)O)c1
InChIInChI=1S/C11H14O4S/c1-8-3-4-9(2)10(7-8)11(12)5-6-16(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyFJACBUFYPUQCOC-UHFFFAOYSA-N
XLogP1.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725684
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2-methylpropylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212537

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid (CID 59648740) is 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid is Cc1ccc(C)c(C(=O)CCS(=O)(=O)O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid?
The InChIKey is FJACBUFYPUQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-3-4-9(2)10(7-8)11(12)5-6-16(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid?
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 59648740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).