4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid

C21H16O6S — CID 8901092

IUPAC4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C21H16O6S/c1-14(22)15-8-12-20(13-9-15)28(25,26)27-19-10-6-17(7-11-19)16-2-4-18(5-3-16)21(23)24/h2-13H,1H3,(H,23,24)
InChIKeyGRNLGPDQRHXWJD-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.02
Rot. Bonds6

About 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid

4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid (PubChem CID 8901092) has the molecular formula C21H16O6S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid
PubChem CID8901092
Molecular FormulaC21H16O6S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Name4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C21H16O6S/c1-14(22)15-8-12-20(13-9-15)28(25,26)27-19-10-6-17(7-11-19)16-2-4-18(5-3-16)21(23)24/h2-13H,1H3,(H,23,24)
InChIKeyGRNLGPDQRHXWJD-UHFFFAOYSA-N
XLogP4.02
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid?
The IUPAC name of 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid (CID 8901092) is 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid is CC(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid?
The InChIKey is GRNLGPDQRHXWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S/c1-14(22)15-8-12-20(13-9-15)28(25,26)27-19-10-6-17(7-11-19)16-2-4-18(5-3-16)21(23)24/h2-13H,1H3,(H,23,24).
What are the key properties of 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid?
4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)sulfonyloxyphenyl]benzoic acid is sourced from PubChem (CID 8901092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).