hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate

C22H27FO4S — CID 54026489

IUPAChexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCCCCCCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C22H27FO4S/c1-3-4-5-8-15-27-22(24)16-28(25,26)17(2)18-11-13-19(14-12-18)20-9-6-7-10-21(20)23/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3
InChIKeyLCNUYQSQTJHPQU-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.09
Rot. Bonds10

About hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate

hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (PubChem CID 54026489) has the molecular formula C22H27FO4S and a molecular weight of 406.52 g/mol. Its IUPAC name is hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.

Molecular Properties

Compound Namehexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
PubChem CID54026489
Molecular FormulaC22H27FO4S
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Namehexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCCCCCCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C22H27FO4S/c1-3-4-5-8-15-27-22(24)16-28(25,26)17(2)18-11-13-19(14-12-18)20-9-6-7-10-21(20)23/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3
InChIKeyLCNUYQSQTJHPQU-UHFFFAOYSA-N
XLogP5.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The IUPAC name of hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (CID 54026489) is hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.
What is the SMILES notation for hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The canonical SMILES for hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is CCCCCCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The InChIKey is LCNUYQSQTJHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO4S/c1-3-4-5-8-15-27-22(24)16-28(25,26)17(2)18-11-13-19(14-12-18)20-9-6-7-10-21(20)23/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3.
What are the key properties of hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate has a molecular weight of 406.52 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is sourced from PubChem (CID 54026489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).