3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid

C17H14O7S — CID 88855119

IUPAC3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid
SMILESC=Cc1ccc(OC(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C17H14O7S/c1-2-12-6-8-14(9-7-12)24-16(18)11-23-17(19)13-4-3-5-15(10-13)25(20,21)22/h2-10H,1,11H2,(H,20,21,22)
InChIKeyUWOVTQSSBYUPRX-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.34
Rot. Bonds6

About 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid

3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid (PubChem CID 88855119) has the molecular formula C17H14O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid
PubChem CID88855119
Molecular FormulaC17H14O7S
Molecular Weight362.36 g/mol
Exact Mass362.05
IUPAC Name3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid
SMILESC=Cc1ccc(OC(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C17H14O7S/c1-2-12-6-8-14(9-7-12)24-16(18)11-23-17(19)13-4-3-5-15(10-13)25(20,21)22/h2-10H,1,11H2,(H,20,21,22)
InChIKeyUWOVTQSSBYUPRX-UHFFFAOYSA-N
XLogP2.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
CID 87092838
CID 87092838
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 42209148
4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531291
CID 87378552
CID 87378552
3-benzoyloxybenzenesulfonic acid
CID 14014369
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
CID 130398566
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(3-methoxyphenoxy)-2-oxoethyl] 3-hydroxybenzoate
CID 155520332
[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate
CID 516784

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid?
The IUPAC name of 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid (CID 88855119) is 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid?
The canonical SMILES for 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid is C=Cc1ccc(OC(=O)COC(=O)c2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid?
The InChIKey is UWOVTQSSBYUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7S/c1-2-12-6-8-14(9-7-12)24-16(18)11-23-17(19)13-4-3-5-15(10-13)25(20,21)22/h2-10H,1,11H2,(H,20,21,22).
What are the key properties of 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid?
3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid has a molecular weight of 362.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 88855119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).