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

C10H9F5O6S — CID 118518736

IUPAC1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccco1
InChIInChI=1S/C10H9F5O6S/c11-9(12,13)7(10(14,15)22(17,18)19)3-5-21-8(16)6-2-1-4-20-6/h1-2,4,7H,3,5H2,(H,17,18,19)
InChIKeyVGVSRDDCOGHZKB-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.49
Rot. Bonds6

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

1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid (PubChem CID 118518736) has the molecular formula C10H9F5O6S and a molecular weight of 352.23 g/mol. Its IUPAC name is 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid
PubChem CID118518736
Molecular FormulaC10H9F5O6S
Molecular Weight352.23 g/mol
Exact Mass352.00
IUPAC Name1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccco1
InChIInChI=1S/C10H9F5O6S/c11-9(12,13)7(10(14,15)22(17,18)19)3-5-21-8(16)6-2-1-4-20-6/h1-2,4,7H,3,5H2,(H,17,18,19)
InChIKeyVGVSRDDCOGHZKB-UHFFFAOYSA-N
XLogP2.49
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.49
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-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid (CID 118518736) is 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid is O=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccco1.
What is the InChIKey of 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid?
The InChIKey is VGVSRDDCOGHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O6S/c11-9(12,13)7(10(14,15)22(17,18)19)3-5-21-8(16)6-2-1-4-20-6/h1-2,4,7H,3,5H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid?
1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid has a molecular weight of 352.23 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid is sourced from PubChem (CID 118518736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).