[1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate

C25H26O3S — CID 45049109

IUPAC[1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(Cc1cc2ccc1CCc1ccc(cc1)CC2)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O3S/c1-19-2-14-25(15-3-19)29(26,27)28-17-16-24-18-22-9-8-20-4-6-21(7-5-20)10-12-23(24)13-11-22/h2-7,11,13-15,18H,8-10,12,16-17H2,1H3/i17D2
InChIKeyZEJZPWCZHDBLRT-FBCWWBABSA-N
MW408.56 g/mol
LogP4.83
Rot. Bonds5

About [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate

[1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate (PubChem CID 45049109) has the molecular formula C25H26O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate
PubChem CID45049109
Molecular FormulaC25H26O3S
Molecular Weight408.56 g/mol
Exact Mass408.17
IUPAC Name[1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(Cc1cc2ccc1CCc1ccc(cc1)CC2)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O3S/c1-19-2-14-25(15-3-19)29(26,27)28-17-16-24-18-22-9-8-20-4-6-21(7-5-20)10-12-23(24)13-11-22/h2-7,11,13-15,18H,8-10,12,16-17H2,1H3/i17D2
InChIKeyZEJZPWCZHDBLRT-FBCWWBABSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
CID 10840905
1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
CID 167570210
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
CID 175824893
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
CID 59318303
1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxyethyl)disulfanyl]ethanol;[1,1-dideuterio-2-[[2,2-dideuterio-2-(4-methylphenyl)sulfonyloxyethyl]disulfanyl]ethyl] 4-methylbenzenesulfonate
CID 165092536
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361

Frequently Asked Questions

What is the IUPAC name of [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate (CID 45049109) is [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate is [2H]C([2H])(Cc1cc2ccc1CCc1ccc(cc1)CC2)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is ZEJZPWCZHDBLRT-FBCWWBABSA-N. The full InChI is InChI=1S/C25H26O3S/c1-19-2-14-25(15-3-19)29(26,27)28-17-16-24-18-22-9-8-20-4-6-21(7-5-20)10-12-23(24)13-11-22/h2-7,11,13-15,18H,8-10,12,16-17H2,1H3/i17D2.
What are the key properties of [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate?
[1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 408.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dideuterio-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 45049109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).