(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate

C14H9Cl3O4S — CID 55908463

IUPAC(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H9Cl3O4S/c1-8(18)9-3-2-4-11(5-9)21-22(19,20)14-12(16)6-10(15)7-13(14)17/h2-7H,1H3
InChIKeyXNTUFZYHQUEHNP-UHFFFAOYSA-N
MW379.65 g/mol
LogP4.62
Rot. Bonds4

About (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate

(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate (PubChem CID 55908463) has the molecular formula C14H9Cl3O4S and a molecular weight of 379.65 g/mol. Its IUPAC name is (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate.

Molecular Properties

Compound Name(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
PubChem CID55908463
Molecular FormulaC14H9Cl3O4S
Molecular Weight379.65 g/mol
Exact Mass377.93
IUPAC Name(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H9Cl3O4S/c1-8(18)9-3-2-4-11(5-9)21-22(19,20)14-12(16)6-10(15)7-13(14)17/h2-7H,1H3
InChIKeyXNTUFZYHQUEHNP-UHFFFAOYSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.65
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
(3-acetylphenyl) 7-methylquinoline-8-sulfonate
CID 75448226
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) carbonochloridate
CID 13097700
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate
CID 86870349
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
2-(3-acetylphenoxy)-1-(4-chlorophenyl)propan-1-one
CID 60626516
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate?
The IUPAC name of (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate (CID 55908463) is (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate.
What is the SMILES notation for (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate?
The canonical SMILES for (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate is CC(=O)c1cccc(OS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate?
The InChIKey is XNTUFZYHQUEHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O4S/c1-8(18)9-3-2-4-11(5-9)21-22(19,20)14-12(16)6-10(15)7-13(14)17/h2-7H,1H3.
What are the key properties of (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate?
(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate has a molecular weight of 379.65 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate is sourced from PubChem (CID 55908463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).