1,3-difluoropropan-2-yl trifluoromethanesulfonate

C4H5F5O3S — CID 57115456

IUPAC1,3-difluoropropan-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC(CF)CF)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-1-3(2-6)12-13(10,11)4(7,8)9/h3H,1-2H2
InChIKeyUNANSYRDXKYFLZ-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.16
Rot. Bonds4

About 1,3-difluoropropan-2-yl trifluoromethanesulfonate

1,3-difluoropropan-2-yl trifluoromethanesulfonate (PubChem CID 57115456) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl trifluoromethanesulfonate
PubChem CID57115456
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Name1,3-difluoropropan-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC(CF)CF)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-1-3(2-6)12-13(10,11)4(7,8)9/h3H,1-2H2
InChIKeyUNANSYRDXKYFLZ-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,3-difluoropropan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1,3-difluoropropan-2-yl trifluoromethanesulfonate (CID 57115456) is 1,3-difluoropropan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,3-difluoropropan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1,3-difluoropropan-2-yl trifluoromethanesulfonate is O=S(=O)(OC(CF)CF)C(F)(F)F.
What is the InChIKey of 1,3-difluoropropan-2-yl trifluoromethanesulfonate?
The InChIKey is UNANSYRDXKYFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c5-1-3(2-6)12-13(10,11)4(7,8)9/h3H,1-2H2.
What are the key properties of 1,3-difluoropropan-2-yl trifluoromethanesulfonate?
1,3-difluoropropan-2-yl trifluoromethanesulfonate has a molecular weight of 228.14 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 57115456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).