1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene

C20H25FO3S — CID 58277261

IUPAC1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene
SMILESCCC(CC)CS(=O)(=O)c1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FO3S/c1-3-16(4-2)15-25(22,23)20-11-7-18(8-12-20)14-24-13-17-5-9-19(21)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyXPCSQXPJJHZNJO-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.75
Rot. Bonds9

About 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene

1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene (PubChem CID 58277261) has the molecular formula C20H25FO3S and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene
PubChem CID58277261
Molecular FormulaC20H25FO3S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene
SMILESCCC(CC)CS(=O)(=O)c1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FO3S/c1-3-16(4-2)15-25(22,23)20-11-7-18(8-12-20)14-24-13-17-5-9-19(21)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyXPCSQXPJJHZNJO-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene?
The IUPAC name of 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene (CID 58277261) is 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene?
The canonical SMILES for 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene is CCC(CC)CS(=O)(=O)c1ccc(COCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene?
The InChIKey is XPCSQXPJJHZNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3S/c1-3-16(4-2)15-25(22,23)20-11-7-18(8-12-20)14-24-13-17-5-9-19(21)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3.
What are the key properties of 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene?
1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene has a molecular weight of 364.48 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene is sourced from PubChem (CID 58277261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).