(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate

C15H10BrF3O4S — CID 26949362

IUPAC(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10BrF3O4S/c1-9(20)13-8-11(16)4-7-14(13)23-24(21,22)12-5-2-10(3-6-12)15(17,18)19/h2-8H,1H3
InChIKeyATHICDFPEGMWFN-UHFFFAOYSA-N
MW423.21 g/mol
LogP4.44
Rot. Bonds4

About (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate

(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate (PubChem CID 26949362) has the molecular formula C15H10BrF3O4S and a molecular weight of 423.21 g/mol. Its IUPAC name is (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
PubChem CID26949362
Molecular FormulaC15H10BrF3O4S
Molecular Weight423.21 g/mol
Exact Mass421.94
IUPAC Name(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10BrF3O4S/c1-9(20)13-8-11(16)4-7-14(13)23-24(21,22)12-5-2-10(3-6-12)15(17,18)19/h2-8H,1H3
InChIKeyATHICDFPEGMWFN-UHFFFAOYSA-N
XLogP4.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 54.44
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
(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26949364
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
CID 26527751
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
1-[5-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966681
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate (CID 26949362) is (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate is CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ATHICDFPEGMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O4S/c1-9(20)13-8-11(16)4-7-14(13)23-24(21,22)12-5-2-10(3-6-12)15(17,18)19/h2-8H,1H3.
What are the key properties of (2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate?
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 423.21 g/mol, XLogP of 4.44, 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-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 26949362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).