[(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene

C24H32O3S — CID 10692391

IUPAC[(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene
SMILESC=C/C(C)=C/C=C(C(/C)=C/[C@@H](C)[C@@H](OC)/C(C)=C/C)\S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H32O3S/c1-8-18(3)15-16-23(28(25,26)22-13-11-10-12-14-22)20(5)17-21(6)24(27-7)19(4)9-2/h8-17,21,24H,1H2,2-7H3/b18-15+,19-9+,20-17+,23-16-/t21-,24+/m1/s1
InChIKeySJUBGPFMNKCQEU-AFWWHMPSSA-N
MW400.58 g/mol
LogP6.04
Rot. Bonds9

About [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene

[(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene (PubChem CID 10692391) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene
PubChem CID10692391
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name[(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene
SMILESC=C/C(C)=C/C=C(C(/C)=C/[C@@H](C)[C@@H](OC)/C(C)=C/C)\S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H32O3S/c1-8-18(3)15-16-23(28(25,26)22-13-11-10-12-14-22)20(5)17-21(6)24(27-7)19(4)9-2/h8-17,21,24H,1H2,2-7H3/b18-15+,19-9+,20-17+,23-16-/t21-,24+/m1/s1
InChIKeySJUBGPFMNKCQEU-AFWWHMPSSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene?
The IUPAC name of [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene (CID 10692391) is [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene.
What is the SMILES notation for [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene?
The canonical SMILES for [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene is C=C/C(C)=C/C=C(C(/C)=C/[C@@H](C)[C@@H](OC)/C(C)=C/C)\S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene?
The InChIKey is SJUBGPFMNKCQEU-AFWWHMPSSA-N. The full InChI is InChI=1S/C24H32O3S/c1-8-18(3)15-16-23(28(25,26)22-13-11-10-12-14-22)20(5)17-21(6)24(27-7)19(4)9-2/h8-17,21,24H,1H2,2-7H3/b18-15+,19-9+,20-17+,23-16-/t21-,24+/m1/s1.
What are the key properties of [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene?
[(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene has a molecular weight of 400.58 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-1,3,5,7,11-pentaen-6-yl]sulfonylbenzene is sourced from PubChem (CID 10692391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).