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

C23H28O4S — CID 59882160

IUPAC(E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal
SMILESC/C=C/CC(C)(C=O)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C23H28O4S/c1-5-6-13-23(3,16-24)17-28(25,26)22-12-7-18(2)14-20(22)15-19-8-10-21(27-4)11-9-19/h5-12,14,16H,13,15,17H2,1-4H3/b6-5+
InChIKeyZYVHNPURYCZBRY-AATRIKPKSA-N
MW400.54 g/mol
LogP4.54
Rot. Bonds9

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

(E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal (PubChem CID 59882160) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal.

Molecular Properties

Compound Name(E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal
PubChem CID59882160
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name(E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal
SMILESC/C=C/CC(C)(C=O)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C23H28O4S/c1-5-6-13-23(3,16-24)17-28(25,26)22-12-7-18(2)14-20(22)15-19-8-10-21(27-4)11-9-19/h5-12,14,16H,13,15,17H2,1-4H3/b6-5+
InChIKeyZYVHNPURYCZBRY-AATRIKPKSA-N
XLogP4.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.54
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-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal?
The IUPAC name of (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal (CID 59882160) is (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal.
What is the SMILES notation for (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal?
The canonical SMILES for (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal is C/C=C/CC(C)(C=O)CS(=O)(=O)c1ccc(C)cc1Cc1ccc(OC)cc1.
What is the InChIKey of (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal?
The InChIKey is ZYVHNPURYCZBRY-AATRIKPKSA-N. The full InChI is InChI=1S/C23H28O4S/c1-5-6-13-23(3,16-24)17-28(25,26)22-12-7-18(2)14-20(22)15-19-8-10-21(27-4)11-9-19/h5-12,14,16H,13,15,17H2,1-4H3/b6-5+.
What are the key properties of (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal?
(E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal has a molecular weight of 400.54 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal is sourced from PubChem (CID 59882160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).