4-(4-acetylphenyl)sulfanylbenzenesulfonic acid

C14H12O4S2 — CID 172764103

IUPAC4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
SMILESCC(=O)c1ccc(Sc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H12O4S2/c1-10(15)11-2-4-12(5-3-11)19-13-6-8-14(9-7-13)20(16,17)18/h2-9H,1H3,(H,16,17,18)
InChIKeyMBSYWJWAWAECQO-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.29
Rot. Bonds4

About 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid

4-(4-acetylphenyl)sulfanylbenzenesulfonic acid (PubChem CID 172764103) has the molecular formula C14H12O4S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
PubChem CID172764103
Molecular FormulaC14H12O4S2
Molecular Weight308.38 g/mol
Exact Mass308.02
IUPAC Name4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
SMILESCC(=O)c1ccc(Sc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H12O4S2/c1-10(15)11-2-4-12(5-3-11)19-13-6-8-14(9-7-13)20(16,17)18/h2-9H,1H3,(H,16,17,18)
InChIKeyMBSYWJWAWAECQO-UHFFFAOYSA-N
XLogP3.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
CID 88815363
CID 88815363
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
1-[4-[4-[bis[4-(4-acetylphenyl)sulfanylphenyl]-[(2,3,4,5,6-pentafluorophenyl)-[tris[4-(4-acetylphenyl)sulfanylphenyl]-λ4-sulfanyl]oxyboranyl]oxy-λ4-sulfanyl]phenyl]sulfanylphenyl]ethanone
CID 164898853
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 63237959
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid?
The IUPAC name of 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid (CID 172764103) is 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid.
What is the SMILES notation for 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid?
The canonical SMILES for 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid is CC(=O)c1ccc(Sc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid?
The InChIKey is MBSYWJWAWAECQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S2/c1-10(15)11-2-4-12(5-3-11)19-13-6-8-14(9-7-13)20(16,17)18/h2-9H,1H3,(H,16,17,18).
What are the key properties of 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid?
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid has a molecular weight of 308.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfanylbenzenesulfonic acid is sourced from PubChem (CID 172764103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).