2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid

C11H17F7O5S — CID 161208498

IUPAC2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid
SMILESCCC(CC(C)(F)F)OCC(OC(F)(F)CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F7O5S/c1-3-7(4-9(2,12)13)22-5-8(11(16,17)18)23-10(14,15)6-24(19,20)21/h7-8H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyUVXQBPHVRIROKS-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.26
Rot. Bonds10

About 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid

2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid (PubChem CID 161208498) has the molecular formula C11H17F7O5S and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid
PubChem CID161208498
Molecular FormulaC11H17F7O5S
Molecular Weight394.31 g/mol
Exact Mass394.07
IUPAC Name2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid
SMILESCCC(CC(C)(F)F)OCC(OC(F)(F)CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F7O5S/c1-3-7(4-9(2,12)13)22-5-8(11(16,17)18)23-10(14,15)6-24(19,20)21/h7-8H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyUVXQBPHVRIROKS-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid with MolForge

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Related Compounds

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CID 158740018
3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid
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1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid
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CID 59752417
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid?
The IUPAC name of 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid (CID 161208498) is 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid?
The canonical SMILES for 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid is CCC(CC(C)(F)F)OCC(OC(F)(F)CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid?
The InChIKey is UVXQBPHVRIROKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F7O5S/c1-3-7(4-9(2,12)13)22-5-8(11(16,17)18)23-10(14,15)6-24(19,20)21/h7-8H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid?
2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid has a molecular weight of 394.31 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,5-difluorohexan-3-yloxy)-1,1,1-trifluoropropan-2-yl]oxy-2,2-difluoroethanesulfonic acid is sourced from PubChem (CID 161208498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).