[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene

C56H80O8S2 — CID 11643690

IUPAC[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene
SMILESCOCOC(C(C)C/C=C/CC(C)C(OCOC)C(/C=C(C)/C=C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1)C(/C=C(C)/C=C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C56H80O8S2/c1-43(2)25-21-27-45(5)29-23-31-47(7)39-53(65(57,58)51-35-15-13-16-36-51)55(63-41-61-11)49(9)33-19-20-34-50(10)56(64-42-62-12)54(66(59,60)52-37-17-14-18-38-52)40-48(8)32-24-30-46(6)28-22-26-44(3)4/h13-20,23-26,29-32,35-40,49-50,53-56H,21-22,27-28,33-34,41-42H2,1-12H3/b20-19+,31-23+,32-24+,45-29+,46-30+,47-39+,48-40+
InChIKeyDPQFOZKJHROMFF-QNZCBMPZSA-N
MW945.38 g/mol
LogP13.65
Rot. Bonds30

About [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene

[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene (PubChem CID 11643690) has the molecular formula C56H80O8S2 and a molecular weight of 945.38 g/mol. Its IUPAC name is [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene
PubChem CID11643690
Molecular FormulaC56H80O8S2
Molecular Weight945.38 g/mol
Exact Mass944.53
IUPAC Name[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene
SMILESCOCOC(C(C)C/C=C/CC(C)C(OCOC)C(/C=C(C)/C=C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1)C(/C=C(C)/C=C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C56H80O8S2/c1-43(2)25-21-27-45(5)29-23-31-47(7)39-53(65(57,58)51-35-15-13-16-36-51)55(63-41-61-11)49(9)33-19-20-34-50(10)56(64-42-62-12)54(66(59,60)52-37-17-14-18-38-52)40-48(8)32-24-30-46(6)28-22-26-44(3)4/h13-20,23-26,29-32,35-40,49-50,53-56H,21-22,27-28,33-34,41-42H2,1-12H3/b20-19+,31-23+,32-24+,45-29+,46-30+,47-39+,48-40+
InChIKeyDPQFOZKJHROMFF-QNZCBMPZSA-N
XLogP13.65
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.38
LogP ≤ 513.65
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene?
The IUPAC name of [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene (CID 11643690) is [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene.
What is the SMILES notation for [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene?
The canonical SMILES for [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene is COCOC(C(C)C/C=C/CC(C)C(OCOC)C(/C=C(C)/C=C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1)C(/C=C(C)/C=C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene?
The InChIKey is DPQFOZKJHROMFF-QNZCBMPZSA-N. The full InChI is InChI=1S/C56H80O8S2/c1-43(2)25-21-27-45(5)29-23-31-47(7)39-53(65(57,58)51-35-15-13-16-36-51)55(63-41-61-11)49(9)33-19-20-34-50(10)56(64-42-62-12)54(66(59,60)52-37-17-14-18-38-52)40-48(8)32-24-30-46(6)28-22-26-44(3)4/h13-20,23-26,29-32,35-40,49-50,53-56H,21-22,27-28,33-34,41-42H2,1-12H3/b20-19+,31-23+,32-24+,45-29+,46-30+,47-39+,48-40+.
What are the key properties of [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene?
[(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene has a molecular weight of 945.38 g/mol, XLogP of 13.65, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8E,10E,16E,22E,24E,26E)-21-(benzenesulfonyl)-13,20-bis(methoxymethoxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,16,22,24,26,30-nonaen-12-yl]sulfonylbenzene is sourced from PubChem (CID 11643690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).