methyl hydrogen sulfate;2,2,2-trifluoroacetic acid

C3H5F3O6S — CID 172730808

IUPACmethyl hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESCOS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.CH4O4S/c3-2(4,5)1(6)7;1-5-6(2,3)4/h(H,6,7);1H3,(H,2,3,4)
InChIKeyHTPCDJWRRRACBY-UHFFFAOYSA-N
MW226.13 g/mol
LogP0.07
Rot. Bonds1

About methyl hydrogen sulfate;2,2,2-trifluoroacetic acid

methyl hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 172730808) has the molecular formula C3H5F3O6S and a molecular weight of 226.13 g/mol. Its IUPAC name is methyl hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID172730808
Molecular FormulaC3H5F3O6S
Molecular Weight226.13 g/mol
Exact Mass225.98
IUPAC Namemethyl hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESCOS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C2HF3O2.CH4O4S/c3-2(4,5)1(6)7;1-5-6(2,3)4/h(H,6,7);1H3,(H,2,3,4)
InChIKeyHTPCDJWRRRACBY-UHFFFAOYSA-N
XLogP0.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl hydrogen sulfate;oxalic acid
CID 88784416
sulfurothioic O-acid;2,2,2-trifluoroacetic acid
CID 87348477
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
N-methoxymethanamine;2,2,2-trifluoroacetic acid
CID 86135706
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 172730808) is methyl hydrogen sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl hydrogen sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl hydrogen sulfate;2,2,2-trifluoroacetic acid is COS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is HTPCDJWRRRACBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O2.CH4O4S/c3-2(4,5)1(6)7;1-5-6(2,3)4/h(H,6,7);1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2,2,2-trifluoroacetic acid?
methyl hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 226.13 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172730808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).