[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene

C36H52O8S2 — CID 11585589

IUPAC[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene
SMILESCOCOC(C(C)C/C=C/CC(C)C(OCOC)C(C=C(C)C)S(=O)(=O)c1ccccc1)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H52O8S2/c1-27(2)23-33(45(37,38)31-19-11-9-12-20-31)35(43-25-41-7)29(5)17-15-16-18-30(6)36(44-26-42-8)34(24-28(3)4)46(39,40)32-21-13-10-14-22-32/h9-16,19-24,29-30,33-36H,17-18,25-26H2,1-8H3/b16-15+
InChIKeyBIASDFQCCOUKFI-FOCLMDBBSA-N
MW676.94 g/mol
LogP7.19
Rot. Bonds20

About [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene

[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene (PubChem CID 11585589) has the molecular formula C36H52O8S2 and a molecular weight of 676.94 g/mol. Its IUPAC name is [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene
PubChem CID11585589
Molecular FormulaC36H52O8S2
Molecular Weight676.94 g/mol
Exact Mass676.31
IUPAC Name[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene
SMILESCOCOC(C(C)C/C=C/CC(C)C(OCOC)C(C=C(C)C)S(=O)(=O)c1ccccc1)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H52O8S2/c1-27(2)23-33(45(37,38)31-19-11-9-12-20-31)35(43-25-41-7)29(5)17-15-16-18-30(6)36(44-26-42-8)34(24-28(3)4)46(39,40)32-21-13-10-14-22-32/h9-16,19-24,29-30,33-36H,17-18,25-26H2,1-8H3/b16-15+
InChIKeyBIASDFQCCOUKFI-FOCLMDBBSA-N
XLogP7.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene?
The IUPAC name of [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene (CID 11585589) is [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene.
What is the SMILES notation for [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene?
The canonical SMILES for [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene is COCOC(C(C)C/C=C/CC(C)C(OCOC)C(C=C(C)C)S(=O)(=O)c1ccccc1)C(C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene?
The InChIKey is BIASDFQCCOUKFI-FOCLMDBBSA-N. The full InChI is InChI=1S/C36H52O8S2/c1-27(2)23-33(45(37,38)31-19-11-9-12-20-31)35(43-25-41-7)29(5)17-15-16-18-30(6)36(44-26-42-8)34(24-28(3)4)46(39,40)32-21-13-10-14-22-32/h9-16,19-24,29-30,33-36H,17-18,25-26H2,1-8H3/b16-15+.
What are the key properties of [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene?
[(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene has a molecular weight of 676.94 g/mol, XLogP of 7.19, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-13-(benzenesulfonyl)-5,12-bis(methoxymethoxy)-2,6,11,15-tetramethylhexadeca-2,8,14-trien-4-yl]sulfonylbenzene is sourced from PubChem (CID 11585589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).