4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene

C22H26F2O3S — CID 58218143

IUPAC4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene
SMILESCCCCS(=O)(=O)CC(c1ccc(F)cc1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H26F2O3S/c1-2-3-12-28(25,26)15-20(17-6-9-19(23)10-7-17)18-8-11-21(24)22(13-18)27-14-16-4-5-16/h6-11,13,16,20H,2-5,12,14-15H2,1H3
InChIKeyRBXHYHUIIDWEFV-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.10
Rot. Bonds10

About 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene

4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene (PubChem CID 58218143) has the molecular formula C22H26F2O3S and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene
PubChem CID58218143
Molecular FormulaC22H26F2O3S
Molecular Weight408.51 g/mol
Exact Mass408.16
IUPAC Name4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene
SMILESCCCCS(=O)(=O)CC(c1ccc(F)cc1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H26F2O3S/c1-2-3-12-28(25,26)15-20(17-6-9-19(23)10-7-17)18-8-11-21(24)22(13-18)27-14-16-4-5-16/h6-11,13,16,20H,2-5,12,14-15H2,1H3
InChIKeyRBXHYHUIIDWEFV-UHFFFAOYSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene?
The IUPAC name of 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene (CID 58218143) is 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene.
What is the SMILES notation for 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene?
The canonical SMILES for 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene is CCCCS(=O)(=O)CC(c1ccc(F)cc1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene?
The InChIKey is RBXHYHUIIDWEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O3S/c1-2-3-12-28(25,26)15-20(17-6-9-19(23)10-7-17)18-8-11-21(24)22(13-18)27-14-16-4-5-16/h6-11,13,16,20H,2-5,12,14-15H2,1H3.
What are the key properties of 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene?
4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene has a molecular weight of 408.51 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butylsulfonyl-1-(4-fluorophenyl)ethyl]-2-(cyclopropylmethoxy)-1-fluorobenzene is sourced from PubChem (CID 58218143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).