[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate

C7H11F3O3S — CID 139389390

IUPAC[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
SMILES[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C1(C(F)(F)F)CC1
InChIInChI=1S/C7H11F3O3S/c1-14(11,12)13-5-4-6(2-3-6)7(8,9)10/h2-5H2,1H3/i4D2,5D2
InChIKeyXNANEWVIXDXJRA-CQOLUAMGSA-N
MW236.25 g/mol
LogP1.70
Rot. Bonds4

About [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate

[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate (PubChem CID 139389390) has the molecular formula C7H11F3O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
PubChem CID139389390
Molecular FormulaC7H11F3O3S
Molecular Weight236.25 g/mol
Exact Mass236.06
IUPAC Name[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
SMILES[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C1(C(F)(F)F)CC1
InChIInChI=1S/C7H11F3O3S/c1-14(11,12)13-5-4-6(2-3-6)7(8,9)10/h2-5H2,1H3/i4D2,5D2
InChIKeyXNANEWVIXDXJRA-CQOLUAMGSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate
CID 10655037
CID 153335895
CID 153335895
[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
CID 146049274
2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile
CID 139388964
1,1-dideuterioethyl methanesulfonate
CID 169008398
2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate
CID 161196791
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
N-methyl-N-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]propan-2-amine
CID 178108544
2-[1-(trifluoromethyl)cyclopropyl]acetaldehyde
CID 131117989
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
(1-hydroxycyclohexyl)methyl methanesulfonate
CID 90762555

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate?
The IUPAC name of [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate (CID 139389390) is [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate.
What is the SMILES notation for [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate?
The canonical SMILES for [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate is [2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C1(C(F)(F)F)CC1.
What is the InChIKey of [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate?
The InChIKey is XNANEWVIXDXJRA-CQOLUAMGSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-14(11,12)13-5-4-6(2-3-6)7(8,9)10/h2-5H2,1H3/i4D2,5D2.
What are the key properties of [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate?
[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate has a molecular weight of 236.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate is sourced from PubChem (CID 139389390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).