1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid

C10H11F3O6S — CID 118639435

IUPAC1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(CF)C(F)(F)S(=O)(=O)O)c1ccco1
InChIInChI=1S/C10H11F3O6S/c11-6-7(10(12,13)20(15,16)17)3-5-19-9(14)8-2-1-4-18-8/h1-2,4,7H,3,5-6H2,(H,15,16,17)
InChIKeyWBFLCXJETAQJDP-UHFFFAOYSA-N
MW316.25 g/mol
LogP1.89
Rot. Bonds7

About 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid

1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid (PubChem CID 118639435) has the molecular formula C10H11F3O6S and a molecular weight of 316.25 g/mol. Its IUPAC name is 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid
PubChem CID118639435
Molecular FormulaC10H11F3O6S
Molecular Weight316.25 g/mol
Exact Mass316.02
IUPAC Name1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(CF)C(F)(F)S(=O)(=O)O)c1ccco1
InChIInChI=1S/C10H11F3O6S/c11-6-7(10(12,13)20(15,16)17)3-5-19-9(14)8-2-1-4-18-8/h1-2,4,7H,3,5-6H2,(H,15,16,17)
InChIKeyWBFLCXJETAQJDP-UHFFFAOYSA-N
XLogP1.89
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid (CID 118639435) is 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid is O=C(OCCC(CF)C(F)(F)S(=O)(=O)O)c1ccco1.
What is the InChIKey of 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid?
The InChIKey is WBFLCXJETAQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O6S/c11-6-7(10(12,13)20(15,16)17)3-5-19-9(14)8-2-1-4-18-8/h1-2,4,7H,3,5-6H2,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid?
1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid has a molecular weight of 316.25 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid is sourced from PubChem (CID 118639435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).