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

C15H13BrO4S — CID 3827839

IUPAC(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-3-6-13(7-4-10)21(18,19)20-15-8-5-12(16)9-14(15)11(2)17/h3-9H,1-2H3
InChIKeyQEJYQLRNGSRXOD-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.73
Rot. Bonds4

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

(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate (PubChem CID 3827839) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
PubChem CID3827839
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H13BrO4S/c1-10-3-6-13(7-4-10)21(18,19)20-15-8-5-12(16)9-14(15)11(2)17/h3-9H,1-2H3
InChIKeyQEJYQLRNGSRXOD-UHFFFAOYSA-N
XLogP3.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.73
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-(trifluoromethyl)benzenesulfonate
CID 26949362
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26949364
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane
CID 91572079
1-[5-bromo-2-(2-chloro-5-methylphenoxy)phenyl]ethanone
CID 82971994
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate (CID 3827839) is (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate is CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate?
The InChIKey is QEJYQLRNGSRXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-10-3-6-13(7-4-10)21(18,19)20-15-8-5-12(16)9-14(15)11(2)17/h3-9H,1-2H3.
What are the key properties of (2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate?
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate has a molecular weight of 369.24 g/mol, XLogP of 3.73, 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) 4-methylbenzenesulfonate is sourced from PubChem (CID 3827839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).