1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate

C13H22O6S — CID 167570210

IUPAC1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])O.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H14O4S.C3H8O2/c1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2;1-5-3-2-4/h3-6H,7-8H2,1-2H3;4H,2-3H2,1H3/i2D3,7D2,8D2;1D3,2D2,3D2
InChIKeyFUMUBDBSZQHTPR-GETDFIKHSA-N
MW320.47 g/mol
LogP0.97
Rot. Bonds9

About 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate

1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate (PubChem CID 167570210) has the molecular formula C13H22O6S and a molecular weight of 320.47 g/mol. Its IUPAC name is 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
PubChem CID167570210
Molecular FormulaC13H22O6S
Molecular Weight320.47 g/mol
Exact Mass320.20
IUPAC Name1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])O.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H14O4S.C3H8O2/c1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2;1-5-3-2-4/h3-6H,7-8H2,1-2H3;4H,2-3H2,1H3/i2D3,7D2,8D2;1D3,2D2,3D2
InChIKeyFUMUBDBSZQHTPR-GETDFIKHSA-N
XLogP0.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
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
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
CID 10840905
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
(1,1,2,2,3,3-hexadeuterio-4,4,4-trifluorobutyl) 4-methylbenzenesulfonate
CID 175824893
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958
2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
CID 102514868
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate (CID 167570210) is 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate is [2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])O.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate?
The InChIKey is FUMUBDBSZQHTPR-GETDFIKHSA-N. The full InChI is InChI=1S/C10H14O4S.C3H8O2/c1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2;1-5-3-2-4/h3-6H,7-8H2,1-2H3;4H,2-3H2,1H3/i2D3,7D2,8D2;1D3,2D2,3D2.
What are the key properties of 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate?
1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate has a molecular weight of 320.47 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethanol;[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 167570210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).