(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate

C14H10BrFO4S — CID 52821065

IUPAC(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C14H10BrFO4S/c1-9(17)10-3-2-4-12(7-10)20-21(18,19)14-8-11(15)5-6-13(14)16/h2-8H,1H3
InChIKeyJXABWWPMNLLYDZ-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.56
Rot. Bonds4

About (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate

(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate (PubChem CID 52821065) has the molecular formula C14H10BrFO4S and a molecular weight of 373.20 g/mol. Its IUPAC name is (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
PubChem CID52821065
Molecular FormulaC14H10BrFO4S
Molecular Weight373.20 g/mol
Exact Mass371.95
IUPAC Name(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C14H10BrFO4S/c1-9(17)10-3-2-4-12(7-10)20-21(18,19)14-8-11(15)5-6-13(14)16/h2-8H,1H3
InChIKeyJXABWWPMNLLYDZ-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.56
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

methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
CID 55908463
N'-(5-bromo-2-fluorophenyl)sulfonyl-3-ethoxybenzohydrazide
CID 155558104
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate
CID 60609560
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate
CID 134017316
1-(3-acetylphenyl)-3-(5-bromo-2-fluorophenyl)urea
CID 61345864

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate?
The IUPAC name of (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate (CID 52821065) is (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate.
What is the SMILES notation for (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate?
The canonical SMILES for (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate is CC(=O)c1cccc(OS(=O)(=O)c2cc(Br)ccc2F)c1.
What is the InChIKey of (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate?
The InChIKey is JXABWWPMNLLYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO4S/c1-9(17)10-3-2-4-12(7-10)20-21(18,19)14-8-11(15)5-6-13(14)16/h2-8H,1H3.
What are the key properties of (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate?
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate has a molecular weight of 373.20 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate is sourced from PubChem (CID 52821065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).