[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

C18H22O6S2 — CID 10787307

IUPAC[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CCC([2H])([2H])OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3/i13D2,14D2
InChIKeyFSQYJJHVABILHQ-RYIWKTDQSA-N
MW402.53 g/mol
LogP3.19
Rot. Bonds9

About [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 10787307) has the molecular formula C18H22O6S2 and a molecular weight of 402.53 g/mol. Its IUPAC name is [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
PubChem CID10787307
Molecular FormulaC18H22O6S2
Molecular Weight402.53 g/mol
Exact Mass402.11
IUPAC Name[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CCC([2H])([2H])OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3/i13D2,14D2
InChIKeyFSQYJJHVABILHQ-RYIWKTDQSA-N
XLogP3.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
CID 10840905
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
CID 175824893
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
1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
CID 167570210
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
CID 59014857
CID 59014857
4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547

Frequently Asked Questions

What is the IUPAC name of [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (CID 10787307) is [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is [2H]C([2H])(CCC([2H])([2H])OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is FSQYJJHVABILHQ-RYIWKTDQSA-N. The full InChI is InChI=1S/C18H22O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3/i13D2,14D2.
What are the key properties of [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 402.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10787307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).