difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid

C5HF11O5S — CID 23599865

IUPACdifluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5HF11O5S/c6-1(2(7,8)9,3(10,11)21-4(12,13)14)20-5(15,16)22(17,18)19/h(H,17,18,19)
InChIKeyBZIHTISRVJKHND-UHFFFAOYSA-N
MW382.10 g/mol
LogP2.80
Rot. Bonds5

About difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid

difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid (PubChem CID 23599865) has the molecular formula C5HF11O5S and a molecular weight of 382.10 g/mol. Its IUPAC name is difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid
PubChem CID23599865
Molecular FormulaC5HF11O5S
Molecular Weight382.10 g/mol
Exact Mass381.94
IUPAC Namedifluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5HF11O5S/c6-1(2(7,8)9,3(10,11)21-4(12,13)14)20-5(15,16)22(17,18)19/h(H,17,18,19)
InChIKeyBZIHTISRVJKHND-UHFFFAOYSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid?
The IUPAC name of difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid (CID 23599865) is difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid.
What is the SMILES notation for difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid?
The canonical SMILES for difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid is O=S(=O)(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)F.
What is the InChIKey of difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid?
The InChIKey is BZIHTISRVJKHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF11O5S/c6-1(2(7,8)9,3(10,11)21-4(12,13)14)20-5(15,16)22(17,18)19/h(H,17,18,19).
What are the key properties of difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid?
difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid has a molecular weight of 382.10 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxymethanesulfonic acid is sourced from PubChem (CID 23599865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).