butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid

C6H14F3O6PS — CID 87766156

IUPACbutan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid
SMILESCCC(C)OP(C)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H13O3P.CHF3O3S/c1-4-5(2)8-9(3,6)7;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3,(H,6,7);(H,5,6,7)
InChIKeyPQTIWLPUNRTSPO-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.01
Rot. Bonds3

About butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid

butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid (PubChem CID 87766156) has the molecular formula C6H14F3O6PS and a molecular weight of 302.21 g/mol. Its IUPAC name is butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid
PubChem CID87766156
Molecular FormulaC6H14F3O6PS
Molecular Weight302.21 g/mol
Exact Mass302.02
IUPAC Namebutan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid
SMILESCCC(C)OP(C)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H13O3P.CHF3O3S/c1-4-5(2)8-9(3,6)7;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3,(H,6,7);(H,5,6,7)
InChIKeyPQTIWLPUNRTSPO-UHFFFAOYSA-N
XLogP2.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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 butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid?
The IUPAC name of butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid (CID 87766156) is butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid?
The canonical SMILES for butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid is CCC(C)OP(C)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid?
The InChIKey is PQTIWLPUNRTSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O3P.CHF3O3S/c1-4-5(2)8-9(3,6)7;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3,(H,6,7);(H,5,6,7).
What are the key properties of butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid?
butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid has a molecular weight of 302.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy(methyl)phosphinic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87766156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).