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

C26H35FO4S — CID 20728381

IUPAC2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(COC)c1
InChIInChI=1S/C26H35FO4S/c1-4-6-13-26(19-28,14-7-5-2)20-32(29,30)25-12-11-24(27)17-23(25)16-21-9-8-10-22(15-21)18-31-3/h8-12,15,17,19H,4-7,13-14,16,18,20H2,1-3H3
InChIKeyGOKCCPTZUAHUKS-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.90
Rot. Bonds14

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

2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal (PubChem CID 20728381) has the molecular formula C26H35FO4S and a molecular weight of 462.63 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
PubChem CID20728381
Molecular FormulaC26H35FO4S
Molecular Weight462.63 g/mol
Exact Mass462.22
IUPAC Name2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(COC)c1
InChIInChI=1S/C26H35FO4S/c1-4-6-13-26(19-28,14-7-5-2)20-32(29,30)25-12-11-24(27)17-23(25)16-21-9-8-10-22(15-21)18-31-3/h8-12,15,17,19H,4-7,13-14,16,18,20H2,1-3H3
InChIKeyGOKCCPTZUAHUKS-UHFFFAOYSA-N
XLogP5.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal with MolForge

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Related Compounds

MQ2FP5UN37
CID 10550701
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 20728379
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
CID 20728380
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 20728383
2-Butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]hexanal
CID 22325259
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal
CID 59109009
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal
CID 59109039
2-Butyl-2-[[4-fluoro-2-[3-(methoxymethyl)benzoyl]phenyl]sulfanylmethyl]hexanal
CID 60112368
2-Butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylethyl]hexanal
CID 88381307
1-(2-Butyl-2-methylhexyl)sulfanyl-4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]benzene
CID 141896417
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal
CID 10574768
(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal
CID 21132403

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal (CID 20728381) is 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal is CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(COC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal?
The InChIKey is GOKCCPTZUAHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO4S/c1-4-6-13-26(19-28,14-7-5-2)20-32(29,30)25-12-11-24(27)17-23(25)16-21-9-8-10-22(15-21)18-31-3/h8-12,15,17,19H,4-7,13-14,16,18,20H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal has a molecular weight of 462.63 g/mol, XLogP of 5.90, 14 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-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 20728381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).