butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid

C6H12F3O6PS — CID 87235946

IUPACbutan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid
SMILESCCC(C)OP(=O)(O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3O6PS/c1-3-5(2)15-16(10,11)4-14-17(12,13)6(7,8)9/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyPRUGYQKWLWTDHX-UHFFFAOYSA-N
MW300.19 g/mol
LogP1.81
Rot. Bonds6

About butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid

butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid (PubChem CID 87235946) has the molecular formula C6H12F3O6PS and a molecular weight of 300.19 g/mol. Its IUPAC name is butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid
PubChem CID87235946
Molecular FormulaC6H12F3O6PS
Molecular Weight300.19 g/mol
Exact Mass300.00
IUPAC Namebutan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid
SMILESCCC(C)OP(=O)(O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3O6PS/c1-3-5(2)15-16(10,11)4-14-17(12,13)6(7,8)9/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyPRUGYQKWLWTDHX-UHFFFAOYSA-N
XLogP1.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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(trifluoromethylsulfonyloxymethyl)phosphinic acid?
The IUPAC name of butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid (CID 87235946) is butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid?
The canonical SMILES for butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid is CCC(C)OP(=O)(O)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid?
The InChIKey is PRUGYQKWLWTDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3O6PS/c1-3-5(2)15-16(10,11)4-14-17(12,13)6(7,8)9/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid?
butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid has a molecular weight of 300.19 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy(trifluoromethylsulfonyloxymethyl)phosphinic acid is sourced from PubChem (CID 87235946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).