dibutoxyphosphorylmethyl trifluoromethanesulfonate

C10H20F3O6PS — CID 58708705

IUPACdibutoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCCCC
InChIInChI=1S/C10H20F3O6PS/c1-3-5-7-17-20(14,18-8-6-4-2)9-19-21(15,16)10(11,12)13/h3-9H2,1-2H3
InChIKeyRFCNFVKNTOJRDN-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.64
Rot. Bonds11

About dibutoxyphosphorylmethyl trifluoromethanesulfonate

dibutoxyphosphorylmethyl trifluoromethanesulfonate (PubChem CID 58708705) has the molecular formula C10H20F3O6PS and a molecular weight of 356.30 g/mol. Its IUPAC name is dibutoxyphosphorylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutoxyphosphorylmethyl trifluoromethanesulfonate
PubChem CID58708705
Molecular FormulaC10H20F3O6PS
Molecular Weight356.30 g/mol
Exact Mass356.07
IUPAC Namedibutoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCCCC
InChIInChI=1S/C10H20F3O6PS/c1-3-5-7-17-20(14,18-8-6-4-2)9-19-21(15,16)10(11,12)13/h3-9H2,1-2H3
InChIKeyRFCNFVKNTOJRDN-UHFFFAOYSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dibutoxyphosphorylmethyl trifluoromethanesulfonate?
The IUPAC name of dibutoxyphosphorylmethyl trifluoromethanesulfonate (CID 58708705) is dibutoxyphosphorylmethyl trifluoromethanesulfonate.
What is the SMILES notation for dibutoxyphosphorylmethyl trifluoromethanesulfonate?
The canonical SMILES for dibutoxyphosphorylmethyl trifluoromethanesulfonate is CCCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCCCC.
What is the InChIKey of dibutoxyphosphorylmethyl trifluoromethanesulfonate?
The InChIKey is RFCNFVKNTOJRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3O6PS/c1-3-5-7-17-20(14,18-8-6-4-2)9-19-21(15,16)10(11,12)13/h3-9H2,1-2H3.
What are the key properties of dibutoxyphosphorylmethyl trifluoromethanesulfonate?
dibutoxyphosphorylmethyl trifluoromethanesulfonate has a molecular weight of 356.30 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxyphosphorylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 58708705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).