3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid

C11H14O6S — CID 94698324

IUPAC3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
SMILESCOc1ccc(C(=O)CCS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C11H14O6S/c1-16-8-3-4-9(11(7-8)17-2)10(12)5-6-18(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyQKSTVFGOBSYZSG-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.16
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid

3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid (PubChem CID 94698324) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
PubChem CID94698324
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
SMILESCOc1ccc(C(=O)CCS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C11H14O6S/c1-16-8-3-4-9(11(7-8)17-2)10(12)5-6-18(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyQKSTVFGOBSYZSG-UHFFFAOYSA-N
XLogP1.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
3-(2-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94688299
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097831
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
CID 43118287
bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
CID 21436861
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
CID 114964937

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid (CID 94698324) is 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid is COc1ccc(C(=O)CCS(=O)(=O)O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid?
The InChIKey is QKSTVFGOBSYZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-16-8-3-4-9(11(7-8)17-2)10(12)5-6-18(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid?
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid has a molecular weight of 274.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 94698324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).