2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal

C25H33FO4S — CID 20728383

IUPAC2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H33FO4S/c1-4-6-13-25(18-27,14-7-5-2)19-31(28,29)24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)30-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3
InChIKeyQXUCOABWLPTYQK-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.76
Rot. Bonds13

About 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal

2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal (PubChem CID 20728383) has the molecular formula C25H33FO4S and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
PubChem CID20728383
Molecular FormulaC25H33FO4S
Molecular Weight448.60 g/mol
Exact Mass448.21
IUPAC Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H33FO4S/c1-4-6-13-25(18-27,14-7-5-2)19-31(28,29)24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)30-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3
InChIKeyQXUCOABWLPTYQK-UHFFFAOYSA-N
XLogP5.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal (CID 20728383) is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal is CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(OC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The InChIKey is QXUCOABWLPTYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4S/c1-4-6-13-25(18-27,14-7-5-2)19-31(28,29)24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)30-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal has a molecular weight of 448.60 g/mol, XLogP of 5.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 20728383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).