5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate

C19H20BrFO4S — CID 123256383

IUPAC5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
SMILESCC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H20BrFO4S/c1-14(22)25-11-3-2-4-12-26(23,24)17-8-5-15(6-9-17)18-10-7-16(20)13-19(18)21/h5-10,13H,2-4,11-12H2,1H3
InChIKeyLVQLYNXCNYHWIX-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.76
Rot. Bonds8

About 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate

5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate (PubChem CID 123256383) has the molecular formula C19H20BrFO4S and a molecular weight of 443.33 g/mol. Its IUPAC name is 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate.

Molecular Properties

Compound Name5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
PubChem CID123256383
Molecular FormulaC19H20BrFO4S
Molecular Weight443.33 g/mol
Exact Mass442.02
IUPAC Name5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
SMILESCC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1
InChIInChI=1S/C19H20BrFO4S/c1-14(22)25-11-3-2-4-12-26(23,24)17-8-5-15(6-9-17)18-10-7-16(20)13-19(18)21/h5-10,13H,2-4,11-12H2,1H3
InChIKeyLVQLYNXCNYHWIX-UHFFFAOYSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
CID 57519520
CID 57519520
methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate
CID 139095419
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
Methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfinyl]acetate
CID 54180756
Methyl 2-[1-[4-(4-bromophenyl)-3-fluorophenyl]ethylsulfonyl]acetate
CID 54332104
4-Bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene
CID 123953238
Ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate
CID 137433449
2,2-Dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 159320538
ethyl (2R)-2-(benzenesulfonyl)-2-(4-bromophenyl)acetate
CID 135031130
ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
CID 139193597
(4-Bromo-2-fluorophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 9119125

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate?
The IUPAC name of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate (CID 123256383) is 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate.
What is the SMILES notation for 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate?
The canonical SMILES for 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate is CC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1.
What is the InChIKey of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate?
The InChIKey is LVQLYNXCNYHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO4S/c1-14(22)25-11-3-2-4-12-26(23,24)17-8-5-15(6-9-17)18-10-7-16(20)13-19(18)21/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate?
5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate has a molecular weight of 443.33 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate is sourced from PubChem (CID 123256383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).