3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal

C25H33FO3S — CID 21333739

IUPAC3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal
SMILESCCCCC(CC=O)(CCCC)S(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(16-17-27,15-7-5-2)30(28,29)24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,17-18H,4-7,14-16,19H2,1-3H3
InChIKeyATZOPMAIWQZMTD-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.21
Rot. Bonds12

About 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal

3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal (PubChem CID 21333739) has the molecular formula C25H33FO3S and a molecular weight of 432.60 g/mol. Its IUPAC name is 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal.

Molecular Properties

Compound Name3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal
PubChem CID21333739
Molecular FormulaC25H33FO3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal
SMILESCCCCC(CC=O)(CCCC)S(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(16-17-27,15-7-5-2)30(28,29)24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,17-18H,4-7,14-16,19H2,1-3H3
InChIKeyATZOPMAIWQZMTD-UHFFFAOYSA-N
XLogP6.21
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 ≤ 56.21
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 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal?
The IUPAC name of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal (CID 21333739) is 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal.
What is the SMILES notation for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal?
The canonical SMILES for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal is CCCCC(CC=O)(CCCC)S(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal?
The InChIKey is ATZOPMAIWQZMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO3S/c1-4-6-14-25(16-17-27,15-7-5-2)30(28,29)24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,17-18H,4-7,14-16,19H2,1-3H3.
What are the key properties of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal?
3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal has a molecular weight of 432.60 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylheptanal is sourced from PubChem (CID 21333739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).