2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal

C25H33FO3S — CID 22325259

IUPAC2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28,29)24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,18H,4-7,14-15,17,19H2,1-3H3
InChIKeyVIDHASAJQMWIMS-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.06
Rot. Bonds12

About 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal

2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal (PubChem CID 22325259) has the molecular formula C25H33FO3S and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal
PubChem CID22325259
Molecular FormulaC25H33FO3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28,29)24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,18H,4-7,14-15,17,19H2,1-3H3
InChIKeyVIDHASAJQMWIMS-UHFFFAOYSA-N
XLogP6.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal (CID 22325259) is 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal is CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal?
The InChIKey is VIDHASAJQMWIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28,29)24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,18H,4-7,14-15,17,19H2,1-3H3.
What are the key properties of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal?
2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal has a molecular weight of 432.60 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 22325259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).