4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid

C19H20O9S — CID 167614244

IUPAC4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
SMILESCC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1ccc(C(C)=O)cc1.O=S(=O)(O)O
InChIInChI=1S/C10H10O2.C9H8O3.H2O4S/c1-7(11)9-3-5-10(6-4-9)8(2)12;1-6(10)7-2-4-8(5-3-7)9(11)12;1-5(2,3)4/h3-6H,1-2H3;2-5H,1H3,(H,11,12);(H2,1,2,3,4)
InChIKeyASJXWNJNFONTCI-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.03
Rot. Bonds4

About 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid

4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid (PubChem CID 167614244) has the molecular formula C19H20O9S and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid.

Molecular Properties

Compound Name4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
PubChem CID167614244
Molecular FormulaC19H20O9S
Molecular Weight424.43 g/mol
Exact Mass424.08
IUPAC Name4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
SMILESCC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1ccc(C(C)=O)cc1.O=S(=O)(O)O
InChIInChI=1S/C10H10O2.C9H8O3.H2O4S/c1-7(11)9-3-5-10(6-4-9)8(2)12;1-6(10)7-2-4-8(5-3-7)9(11)12;1-5(2,3)4/h3-6H,1-2H3;2-5H,1H3,(H,11,12);(H2,1,2,3,4)
InChIKeyASJXWNJNFONTCI-UHFFFAOYSA-N
XLogP3.03
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl(11C)benzoic acid
CID 11205952
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CID 174955175
acetic acid;terephthalic acid
CID 158530154
4-(4-acetylphenoxy)benzoic acid
CID 60723234
1-(4-acetylphenyl)ethanone;methane
CID 159515104
terephthalic acid
CID 160582437
1-phenylethanone;sulfurochloridic acid
CID 23037547
lithium 1-phenylethanone
CID 22269591
lithium;copper;hydride;terephthalic acid
CID 175298386
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid?
The IUPAC name of 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid (CID 167614244) is 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid.
What is the SMILES notation for 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid?
The canonical SMILES for 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid is CC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1ccc(C(C)=O)cc1.O=S(=O)(O)O.
What is the InChIKey of 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid?
The InChIKey is ASJXWNJNFONTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C9H8O3.H2O4S/c1-7(11)9-3-5-10(6-4-9)8(2)12;1-6(10)7-2-4-8(5-3-7)9(11)12;1-5(2,3)4/h3-6H,1-2H3;2-5H,1H3,(H,11,12);(H2,1,2,3,4).
What are the key properties of 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid?
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid has a molecular weight of 424.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid is sourced from PubChem (CID 167614244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).