dimethyl 2,2,2-trifluoroethane-1,1-disulfonate

C4H7F3O6S2 — CID 58773914

IUPACdimethyl 2,2,2-trifluoroethane-1,1-disulfonate
SMILESCOS(=O)(=O)C(C(F)(F)F)S(=O)(=O)OC
InChIInChI=1S/C4H7F3O6S2/c1-12-14(8,9)3(4(5,6)7)15(10,11)13-2/h3H,1-2H3
InChIKeyCTPXVPAQYRIFCA-UHFFFAOYSA-N
MW272.22 g/mol
LogP-0.17
Rot. Bonds4

About dimethyl 2,2,2-trifluoroethane-1,1-disulfonate

dimethyl 2,2,2-trifluoroethane-1,1-disulfonate (PubChem CID 58773914) has the molecular formula C4H7F3O6S2 and a molecular weight of 272.22 g/mol. Its IUPAC name is dimethyl 2,2,2-trifluoroethane-1,1-disulfonate.

Molecular Properties

Compound Namedimethyl 2,2,2-trifluoroethane-1,1-disulfonate
PubChem CID58773914
Molecular FormulaC4H7F3O6S2
Molecular Weight272.22 g/mol
Exact Mass271.96
IUPAC Namedimethyl 2,2,2-trifluoroethane-1,1-disulfonate
SMILESCOS(=O)(=O)C(C(F)(F)F)S(=O)(=O)OC
InChIInChI=1S/C4H7F3O6S2/c1-12-14(8,9)3(4(5,6)7)15(10,11)13-2/h3H,1-2H3
InChIKeyCTPXVPAQYRIFCA-UHFFFAOYSA-N
XLogP-0.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2,2-trifluoroethane-1,1-disulfonate?
The IUPAC name of dimethyl 2,2,2-trifluoroethane-1,1-disulfonate (CID 58773914) is dimethyl 2,2,2-trifluoroethane-1,1-disulfonate.
What is the SMILES notation for dimethyl 2,2,2-trifluoroethane-1,1-disulfonate?
The canonical SMILES for dimethyl 2,2,2-trifluoroethane-1,1-disulfonate is COS(=O)(=O)C(C(F)(F)F)S(=O)(=O)OC.
What is the InChIKey of dimethyl 2,2,2-trifluoroethane-1,1-disulfonate?
The InChIKey is CTPXVPAQYRIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O6S2/c1-12-14(8,9)3(4(5,6)7)15(10,11)13-2/h3H,1-2H3.
What are the key properties of dimethyl 2,2,2-trifluoroethane-1,1-disulfonate?
dimethyl 2,2,2-trifluoroethane-1,1-disulfonate has a molecular weight of 272.22 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2,2-trifluoroethane-1,1-disulfonate is sourced from PubChem (CID 58773914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).