methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate

C3H4F6O9S3 — CID 174336115

IUPACmethyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCOS(=O)(=O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C2F6O5S2.CH4O4S/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-5-6(2,3)4/h;1H3,(H,2,3,4)
InChIKeyAIYWDQUJWXKKDC-UHFFFAOYSA-N
MW394.25 g/mol
LogP0.14
Rot. Bonds3

About methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate

methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 174336115) has the molecular formula C3H4F6O9S3 and a molecular weight of 394.25 g/mol. Its IUPAC name is methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID174336115
Molecular FormulaC3H4F6O9S3
Molecular Weight394.25 g/mol
Exact Mass393.89
IUPAC Namemethyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCOS(=O)(=O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C2F6O5S2.CH4O4S/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-5-6(2,3)4/h;1H3,(H,2,3,4)
InChIKeyAIYWDQUJWXKKDC-UHFFFAOYSA-N
XLogP0.14
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 174336115) is methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate is COS(=O)(=O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is AIYWDQUJWXKKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2F6O5S2.CH4O4S/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-5-6(2,3)4/h;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate?
methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 394.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 174336115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).