2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid

C6H9F3O3S — CID 174160314

IUPAC2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid
SMILES[2H]C([2H])(CS(=O)(=O)O)C1(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)5(1-2-5)3-4-13(10,11)12/h1-4H2,(H,10,11,12)/i3D2
InChIKeyXQDWKPYSHSCCLR-SMZGMGDZSA-N
MW220.21 g/mol
LogP1.61
Rot. Bonds3

About 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid

2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid (PubChem CID 174160314) has the molecular formula C6H9F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid.

Molecular Properties

Compound Name2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid
PubChem CID174160314
Molecular FormulaC6H9F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid
SMILES[2H]C([2H])(CS(=O)(=O)O)C1(C(F)(F)F)CC1
InChIInChI=1S/C6H9F3O3S/c7-6(8,9)5(1-2-5)3-4-13(10,11)12/h1-4H2,(H,10,11,12)/i3D2
InChIKeyXQDWKPYSHSCCLR-SMZGMGDZSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
The IUPAC name of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid (CID 174160314) is 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid.
What is the SMILES notation for 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
The canonical SMILES for 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid is [2H]C([2H])(CS(=O)(=O)O)C1(C(F)(F)F)CC1.
What is the InChIKey of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
The InChIKey is XQDWKPYSHSCCLR-SMZGMGDZSA-N. The full InChI is InChI=1S/C6H9F3O3S/c7-6(8,9)5(1-2-5)3-4-13(10,11)12/h1-4H2,(H,10,11,12)/i3D2.
What are the key properties of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid?
2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid has a molecular weight of 220.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]ethanesulfonic acid is sourced from PubChem (CID 174160314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).