(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal

C26H34O4S — CID 21132403

IUPAC(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal
SMILESC/C=C/CC(C=O)(CCCC)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C26H34O4S/c1-5-7-15-26(19-27,16-8-6-2)20-31(28,29)25-14-9-21(3)17-23(25)18-22-10-12-24(30-4)13-11-22/h5,7,9-14,17,19H,6,8,15-16,18,20H2,1-4H3/b7-5+
InChIKeyDQSHKPORBGALTN-FNORWQNLSA-N
MW442.62 g/mol
LogP5.71
Rot. Bonds12

About (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal

(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal (PubChem CID 21132403) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal.

Molecular Properties

Compound Name(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal
PubChem CID21132403
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal
SMILESC/C=C/CC(C=O)(CCCC)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C26H34O4S/c1-5-7-15-26(19-27,16-8-6-2)20-31(28,29)25-14-9-21(3)17-23(25)18-22-10-12-24(30-4)13-11-22/h5,7,9-14,17,19H,6,8,15-16,18,20H2,1-4H3/b7-5+
InChIKeyDQSHKPORBGALTN-FNORWQNLSA-N
XLogP5.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982821
MQ2FP5UN37
CID 10550701
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
CID 20728381
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal
CID 20728382
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 20728383
4-[5-(4-Methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde
CID 90218507
4-[1-(4-Methoxyphenyl)prop-1-en-2-yl]-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 141081396
2-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)ethanone
CID 578542
3-(4-Methoxyphenyl)-3-(4-methylbenzene-1-sulfonyl)-1-phenylpropan-1-one
CID 1004603
Ethyl 4-methoxyphenyl(phenylsulfonyl)acetate
CID 11427611

Frequently Asked Questions

What is the IUPAC name of (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal?
The IUPAC name of (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal (CID 21132403) is (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal.
What is the SMILES notation for (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal?
The canonical SMILES for (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal is C/C=C/CC(C=O)(CCCC)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(OC)cc1.
What is the InChIKey of (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal?
The InChIKey is DQSHKPORBGALTN-FNORWQNLSA-N. The full InChI is InChI=1S/C26H34O4S/c1-5-7-15-26(19-27,16-8-6-2)20-31(28,29)25-14-9-21(3)17-23(25)18-22-10-12-24(30-4)13-11-22/h5,7,9-14,17,19H,6,8,15-16,18,20H2,1-4H3/b7-5+.
What are the key properties of (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal?
(E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal has a molecular weight of 442.62 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butyl-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]hex-4-enal is sourced from PubChem (CID 21132403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).