1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone

C20H19FO3S — CID 162398958

IUPAC1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCc1ccc(S(=O)(=O)C23CC(CC(=O)c4ccc(F)cc4)(C2)C3)cc1
InChIInChI=1S/C20H19FO3S/c1-14-2-8-17(9-3-14)25(23,24)20-11-19(12-20,13-20)10-18(22)15-4-6-16(21)7-5-15/h2-9H,10-13H2,1H3
InChIKeyYEABZNXQSWDZCQ-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.10
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone

1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 162398958) has the molecular formula C20H19FO3S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID162398958
Molecular FormulaC20H19FO3S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCc1ccc(S(=O)(=O)C23CC(CC(=O)c4ccc(F)cc4)(C2)C3)cc1
InChIInChI=1S/C20H19FO3S/c1-14-2-8-17(9-3-14)25(23,24)20-11-19(12-20,13-20)10-18(22)15-4-6-16(21)7-5-15/h2-9H,10-13H2,1H3
InChIKeyYEABZNXQSWDZCQ-UHFFFAOYSA-N
XLogP4.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone (CID 162398958) is 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone is Cc1ccc(S(=O)(=O)C23CC(CC(=O)c4ccc(F)cc4)(C2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is YEABZNXQSWDZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO3S/c1-14-2-8-17(9-3-14)25(23,24)20-11-19(12-20,13-20)10-18(22)15-4-6-16(21)7-5-15/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone?
1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 358.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 162398958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).