2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid

C14H20O5S — CID 56639315

IUPAC2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
SMILESCCOC(=O)C(C)(C)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C14H20O5S/c1-5-19-13(15)14(3,4)9-11-8-10(2)6-7-12(11)20(16,17)18/h6-8H,5,9H2,1-4H3,(H,16,17,18)
InChIKeySBMVTHZDXQITDL-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.37
Rot. Bonds5

About 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid

2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid (PubChem CID 56639315) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
PubChem CID56639315
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
SMILESCCOC(=O)C(C)(C)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C14H20O5S/c1-5-19-13(15)14(3,4)9-11-8-10(2)6-7-12(11)20(16,17)18/h6-8H,5,9H2,1-4H3,(H,16,17,18)
InChIKeySBMVTHZDXQITDL-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891
2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175335450
2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 54510364
1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
CID 141252571

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid (CID 56639315) is 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid is CCOC(=O)C(C)(C)Cc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid?
The InChIKey is SBMVTHZDXQITDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-5-19-13(15)14(3,4)9-11-8-10(2)6-7-12(11)20(16,17)18/h6-8H,5,9H2,1-4H3,(H,16,17,18).
What are the key properties of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid?
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 56639315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).