(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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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).