(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate

C15H12BrClO4S — CID 32674080

IUPAC(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C15H12BrClO4S/c1-9-3-6-15(13(17)7-9)22(19,20)21-14-5-4-11(16)8-12(14)10(2)18/h3-8H,1-2H3
InChIKeyULKFOWOGHYOQNP-UHFFFAOYSA-N
MW403.68 g/mol
LogP4.38
Rot. Bonds4

About (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate

(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate (PubChem CID 32674080) has the molecular formula C15H12BrClO4S and a molecular weight of 403.68 g/mol. Its IUPAC name is (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
PubChem CID32674080
Molecular FormulaC15H12BrClO4S
Molecular Weight403.68 g/mol
Exact Mass401.93
IUPAC Name(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C15H12BrClO4S/c1-9-3-6-15(13(17)7-9)22(19,20)21-14-5-4-11(16)8-12(14)10(2)18/h3-8H,1-2H3
InChIKeyULKFOWOGHYOQNP-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 54.38
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

(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
1-[5-bromo-2-(2-chloro-5-methylphenoxy)phenyl]ethanone
CID 82971994
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
1-[4-bromo-2-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 82971828
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
CID 26949362
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanone
CID 82972295
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
CID 82954571
(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26949364
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate?
The IUPAC name of (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate (CID 32674080) is (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate.
What is the SMILES notation for (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate?
The canonical SMILES for (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate is CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1Cl.
What is the InChIKey of (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate?
The InChIKey is ULKFOWOGHYOQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO4S/c1-9-3-6-15(13(17)7-9)22(19,20)21-14-5-4-11(16)8-12(14)10(2)18/h3-8H,1-2H3.
What are the key properties of (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate?
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate has a molecular weight of 403.68 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 32674080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).