1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid

C12H13F6O5PS — CID 87953540

IUPAC1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid
SMILESCS(=O)(=O)c1ccc(CP(=O)(O)OC(CC(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H13F6O5PS/c1-25(21,22)9-4-2-8(3-5-9)7-24(19,20)23-10(12(16,17)18)6-11(13,14)15/h2-5,10H,6-7H2,1H3,(H,19,20)
InChIKeyHVSPTPXEAIAOFQ-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.68
Rot. Bonds6

About 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid

1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid (PubChem CID 87953540) has the molecular formula C12H13F6O5PS and a molecular weight of 414.26 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid
PubChem CID87953540
Molecular FormulaC12H13F6O5PS
Molecular Weight414.26 g/mol
Exact Mass414.01
IUPAC Name1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid
SMILESCS(=O)(=O)c1ccc(CP(=O)(O)OC(CC(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H13F6O5PS/c1-25(21,22)9-4-2-8(3-5-9)7-24(19,20)23-10(12(16,17)18)6-11(13,14)15/h2-5,10H,6-7H2,1H3,(H,19,20)
InChIKeyHVSPTPXEAIAOFQ-UHFFFAOYSA-N
XLogP3.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid (CID 87953540) is 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid is CS(=O)(=O)c1ccc(CP(=O)(O)OC(CC(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid?
The InChIKey is HVSPTPXEAIAOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6O5PS/c1-25(21,22)9-4-2-8(3-5-9)7-24(19,20)23-10(12(16,17)18)6-11(13,14)15/h2-5,10H,6-7H2,1H3,(H,19,20).
What are the key properties of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid?
1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid has a molecular weight of 414.26 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutan-2-yloxy-[(4-methylsulfonylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 87953540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).