1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid

C9H14F4O6S — CID 176875306

IUPAC1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid
SMILESCC1(COCCC(F)(F)C(F)(F)S(=O)(=O)O)OCCO1
InChIInChI=1S/C9H14F4O6S/c1-7(18-4-5-19-7)6-17-3-2-8(10,11)9(12,13)20(14,15)16/h2-6H2,1H3,(H,14,15,16)
InChIKeyCTKQDOALUIJAOK-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.27
Rot. Bonds7

About 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid (PubChem CID 176875306) has the molecular formula C9H14F4O6S and a molecular weight of 326.26 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid
PubChem CID176875306
Molecular FormulaC9H14F4O6S
Molecular Weight326.26 g/mol
Exact Mass326.04
IUPAC Name1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid
SMILESCC1(COCCC(F)(F)C(F)(F)S(=O)(=O)O)OCCO1
InChIInChI=1S/C9H14F4O6S/c1-7(18-4-5-19-7)6-17-3-2-8(10,11)9(12,13)20(14,15)16/h2-6H2,1H3,(H,14,15,16)
InChIKeyCTKQDOALUIJAOK-UHFFFAOYSA-N
XLogP1.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid (CID 176875306) is 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid is CC1(COCCC(F)(F)C(F)(F)S(=O)(=O)O)OCCO1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid?
The InChIKey is CTKQDOALUIJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O6S/c1-7(18-4-5-19-7)6-17-3-2-8(10,11)9(12,13)20(14,15)16/h2-6H2,1H3,(H,14,15,16).
What are the key properties of 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid has a molecular weight of 326.26 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[(2-methyl-1,3-dioxolan-2-yl)methoxy]butane-1-sulfonic acid is sourced from PubChem (CID 176875306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).