[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane

C40H65BrO2S — CID 144605858

IUPAC[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
SMILESCC.CC.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC/C(C)=C/CBr)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H53BrO2S.2C2H6/c1-29(2)15-11-16-30(3)17-12-19-32(5)25-26-36(40(38,39)35-23-9-8-10-24-35)34(7)22-14-21-31(4)18-13-20-33(6)27-28-37;2*1-2/h8-10,15,17-18,22-25,27,36H,11-14,16,19-21,26,28H2,1-7H3;2*1-2H3/b30-17+,31-18+,32-25+,33-27+,34-22+;;
InChIKeyBJXRCLFPICLHFD-LEGJSDMUSA-N
MW689.93 g/mol
LogP13.48
Rot. Bonds18

About [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane

[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane (PubChem CID 144605858) has the molecular formula C40H65BrO2S and a molecular weight of 689.93 g/mol. Its IUPAC name is [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane.

Molecular Properties

Compound Name[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
PubChem CID144605858
Molecular FormulaC40H65BrO2S
Molecular Weight689.93 g/mol
Exact Mass688.39
IUPAC Name[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
SMILESCC.CC.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC/C(C)=C/CBr)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H53BrO2S.2C2H6/c1-29(2)15-11-16-30(3)17-12-19-32(5)25-26-36(40(38,39)35-23-9-8-10-24-35)34(7)22-14-21-31(4)18-13-20-33(6)27-28-37;2*1-2/h8-10,15,17-18,22-25,27,36H,11-14,16,19-21,26,28H2,1-7H3;2*1-2H3/b30-17+,31-18+,32-25+,33-27+,34-22+;;
InChIKeyBJXRCLFPICLHFD-LEGJSDMUSA-N
XLogP13.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.93
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane with MolForge

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Related Compounds

(2E)-4-(benzenesulfonyl)-3,7-dimethylocta-2,6-dien-1-ol
CID 13130131
2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422850
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899
(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 18416888
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene
CID 66561536
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane?
The IUPAC name of [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane (CID 144605858) is [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane.
What is the SMILES notation for [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane?
The canonical SMILES for [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane is CC.CC.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C(C)=C/CC/C(C)=C/CC/C(C)=C/CBr)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane?
The InChIKey is BJXRCLFPICLHFD-LEGJSDMUSA-N. The full InChI is InChI=1S/C36H53BrO2S.2C2H6/c1-29(2)15-11-16-30(3)17-12-19-32(5)25-26-36(40(38,39)35-23-9-8-10-24-35)34(7)22-14-21-31(4)18-13-20-33(6)27-28-37;2*1-2/h8-10,15,17-18,22-25,27,36H,11-14,16,19-21,26,28H2,1-7H3;2*1-2H3/b30-17+,31-18+,32-25+,33-27+,34-22+;;.
What are the key properties of [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane?
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane has a molecular weight of 689.93 g/mol, XLogP of 13.48, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane is sourced from PubChem (CID 144605858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).