potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride

C18H17KO7S — CID 173289723

IUPACpotassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride
SMILESCOC(=O)c1cc(C=Cc2ccc(S(=O)(=O)O)cc2)ccc1OC(C)=O.[H-].[K+]
InChIInChI=1S/C18H16O7S.K.H/c1-12(19)25-17-10-7-14(11-16(17)18(20)24-2)4-3-13-5-8-15(9-6-13)26(21,22)23;;/h3-11H,1-2H3,(H,21,22,23);;/q;+1;-1
InChIKeyLELQCTOMQJQUGG-UHFFFAOYSA-N
MW416.49 g/mol
LogP-0.07
Rot. Bonds5

About potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride

potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride (PubChem CID 173289723) has the molecular formula C18H17KO7S and a molecular weight of 416.49 g/mol. Its IUPAC name is potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride
PubChem CID173289723
Molecular FormulaC18H17KO7S
Molecular Weight416.49 g/mol
Exact Mass416.03
IUPAC Namepotassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride
SMILESCOC(=O)c1cc(C=Cc2ccc(S(=O)(=O)O)cc2)ccc1OC(C)=O.[H-].[K+]
InChIInChI=1S/C18H16O7S.K.H/c1-12(19)25-17-10-7-14(11-16(17)18(20)24-2)4-3-13-5-8-15(9-6-13)26(21,22)23;;/h3-11H,1-2H3,(H,21,22,23);;/q;+1;-1
InChIKeyLELQCTOMQJQUGG-UHFFFAOYSA-N
XLogP-0.07
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzenesulfonic acid
CID 173073405
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
CID 122603285
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028

Frequently Asked Questions

What is the IUPAC name of potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride?
The IUPAC name of potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride (CID 173289723) is potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride.
What is the SMILES notation for potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride?
The canonical SMILES for potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride is COC(=O)c1cc(C=Cc2ccc(S(=O)(=O)O)cc2)ccc1OC(C)=O.[H-].[K+].
What is the InChIKey of potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride?
The InChIKey is LELQCTOMQJQUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S.K.H/c1-12(19)25-17-10-7-14(11-16(17)18(20)24-2)4-3-13-5-8-15(9-6-13)26(21,22)23;;/h3-11H,1-2H3,(H,21,22,23);;/q;+1;-1.
What are the key properties of potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride?
potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride has a molecular weight of 416.49 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173289723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).