(4-acetylphenyl) 2,6-dichlorobenzenesulfonate

C14H10Cl2O4S — CID 26946032

IUPAC(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H10Cl2O4S/c1-9(17)10-5-7-11(8-6-10)20-21(18,19)14-12(15)3-2-4-13(14)16/h2-8H,1H3
InChIKeyCFSFVICPQNLYHI-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.96
Rot. Bonds4

About (4-acetylphenyl) 2,6-dichlorobenzenesulfonate

(4-acetylphenyl) 2,6-dichlorobenzenesulfonate (PubChem CID 26946032) has the molecular formula C14H10Cl2O4S and a molecular weight of 345.20 g/mol. Its IUPAC name is (4-acetylphenyl) 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
PubChem CID26946032
Molecular FormulaC14H10Cl2O4S
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H10Cl2O4S/c1-9(17)10-5-7-11(8-6-10)20-21(18,19)14-12(15)3-2-4-13(14)16/h2-8H,1H3
InChIKeyCFSFVICPQNLYHI-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.96
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

(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
CID 55908463
(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 732601
potassium (4-acetylphenyl) sulfate
CID 23679874
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(4-acetylphenyl) pyridine-3-sulfonate
CID 60548921
(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
methyl N-(4-acetylphenoxy)sulfonylcarbamate
CID 100917262
(4-acetylphenyl) 5-bromothiophene-2-sulfonate
CID 26946052
[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 83283105
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2,6-dichlorobenzenesulfonate?
The IUPAC name of (4-acetylphenyl) 2,6-dichlorobenzenesulfonate (CID 26946032) is (4-acetylphenyl) 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for (4-acetylphenyl) 2,6-dichlorobenzenesulfonate?
The canonical SMILES for (4-acetylphenyl) 2,6-dichlorobenzenesulfonate is CC(=O)c1ccc(OS(=O)(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (4-acetylphenyl) 2,6-dichlorobenzenesulfonate?
The InChIKey is CFSFVICPQNLYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O4S/c1-9(17)10-5-7-11(8-6-10)20-21(18,19)14-12(15)3-2-4-13(14)16/h2-8H,1H3.
What are the key properties of (4-acetylphenyl) 2,6-dichlorobenzenesulfonate?
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate has a molecular weight of 345.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 26946032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).