ethane;trifluoromethyl hydrogen sulfate

C3H7F3O4S — CID 175275466

IUPACethane;trifluoromethyl hydrogen sulfate
SMILESCC.O=S(=O)(O)OC(F)(F)F
InChIInChI=1S/C2H6.CHF3O4S/c1-2;2-1(3,4)8-9(5,6)7/h1-2H3;(H,5,6,7)
InChIKeyRDXSFKRZBGVCAF-UHFFFAOYSA-N
MW196.15 g/mol
LogP1.35
Rot. Bonds1

About ethane;trifluoromethyl hydrogen sulfate

ethane;trifluoromethyl hydrogen sulfate (PubChem CID 175275466) has the molecular formula C3H7F3O4S and a molecular weight of 196.15 g/mol. Its IUPAC name is ethane;trifluoromethyl hydrogen sulfate.

Molecular Properties

Compound Nameethane;trifluoromethyl hydrogen sulfate
PubChem CID175275466
Molecular FormulaC3H7F3O4S
Molecular Weight196.15 g/mol
Exact Mass196.00
IUPAC Nameethane;trifluoromethyl hydrogen sulfate
SMILESCC.O=S(=O)(O)OC(F)(F)F
InChIInChI=1S/C2H6.CHF3O4S/c1-2;2-1(3,4)8-9(5,6)7/h1-2H3;(H,5,6,7)
InChIKeyRDXSFKRZBGVCAF-UHFFFAOYSA-N
XLogP1.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;trifluoromethyl hydrogen sulfate?
The IUPAC name of ethane;trifluoromethyl hydrogen sulfate (CID 175275466) is ethane;trifluoromethyl hydrogen sulfate.
What is the SMILES notation for ethane;trifluoromethyl hydrogen sulfate?
The canonical SMILES for ethane;trifluoromethyl hydrogen sulfate is CC.O=S(=O)(O)OC(F)(F)F.
What is the InChIKey of ethane;trifluoromethyl hydrogen sulfate?
The InChIKey is RDXSFKRZBGVCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6.CHF3O4S/c1-2;2-1(3,4)8-9(5,6)7/h1-2H3;(H,5,6,7).
What are the key properties of ethane;trifluoromethyl hydrogen sulfate?
ethane;trifluoromethyl hydrogen sulfate has a molecular weight of 196.15 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trifluoromethyl hydrogen sulfate is sourced from PubChem (CID 175275466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).