1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride

C2H2ClF3O2S — CID 10750003

IUPAC1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride
SMILES[2H]C([2H])(C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2/i1D2
InChIKeyCXCHEKCRJQRVNG-DICFDUPASA-N
MW184.56 g/mol
LogP1.12
Rot. Bonds1

About 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride

1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 10750003) has the molecular formula C2H2ClF3O2S and a molecular weight of 184.56 g/mol. Its IUPAC name is 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Name1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride
PubChem CID10750003
Molecular FormulaC2H2ClF3O2S
Molecular Weight184.56 g/mol
Exact Mass183.95
IUPAC Name1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride
SMILES[2H]C([2H])(C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2/i1D2
InChIKeyCXCHEKCRJQRVNG-DICFDUPASA-N
XLogP1.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.56
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride (CID 10750003) is 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride is [2H]C([2H])(C(F)(F)F)S(=O)(=O)Cl.
What is the InChIKey of 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is CXCHEKCRJQRVNG-DICFDUPASA-N. The full InChI is InChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2/i1D2.
What are the key properties of 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride?
1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 184.56 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 10750003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).