1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate

C9H15F4O4S- — CID 176875345

IUPAC1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate
SMILESCCC(C)(C)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H16F4O4S/c1-4-7(2,3)17-6-5-8(10,11)9(12,13)18(14,15)16/h4-6H2,1-3H3,(H,14,15,16)/p-1
InChIKeyVYSMXVTXFPSRGL-UHFFFAOYSA-M
MW295.27 g/mol
LogP2.36
Rot. Bonds7

About 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate

1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate (PubChem CID 176875345) has the molecular formula C9H15F4O4S- and a molecular weight of 295.27 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate
PubChem CID176875345
Molecular FormulaC9H15F4O4S-
Molecular Weight295.27 g/mol
Exact Mass295.06
IUPAC Name1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate
SMILESCCC(C)(C)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H16F4O4S/c1-4-7(2,3)17-6-5-8(10,11)9(12,13)18(14,15)16/h4-6H2,1-3H3,(H,14,15,16)/p-1
InChIKeyVYSMXVTXFPSRGL-UHFFFAOYSA-M
XLogP2.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

4-Butan-2-yloxy-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 60014387
3-Methoxy-3-methylbutyl 2,2,2-trifluoroethanesulfonate
CID 86761986
(3-Hydroxy-3-methylbutyl) 1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 117718649
1,1,2,2,3,3,4,4-Octafluoro-4-(1,1,2-trifluoro-3-methylbutan-2-yl)oxybutane-1-sulfonic acid
CID 118039307
1,1,2,2-Tetrafluoro-4-(3-methylpentan-3-yloxy)butane-1-sulfonic acid
CID 118689535
1,1,2,2-Tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate
CID 123796499
1,1,1,3,3-Pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate
CID 123911042
1,1,3,3,3-Pentafluoro-2-(2-methylbutan-2-yloxy)propane-1-sulfonic acid
CID 129070330
1,1,3,3,3-Pentafluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
CID 129070335
1,1-Difluoro-2-(2-methylbutan-2-yloxy)ethanesulfonic acid
CID 129070343
Difluoromethane;fluoroethane;methyl 4-(1,2-difluoropropan-2-yloxy)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonate;molecular fluorine
CID 157898231
Difluoromethane;fluoroethane;fluoromethane;methane;methyl 1,1,2,2,3,3,4,4-octafluoro-4-(2-fluoroethoxy)butane-1-sulfonate;molecular fluorine
CID 158503344

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate (CID 176875345) is 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate is CCC(C)(C)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate?
The InChIKey is VYSMXVTXFPSRGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16F4O4S/c1-4-7(2,3)17-6-5-8(10,11)9(12,13)18(14,15)16/h4-6H2,1-3H3,(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate has a molecular weight of 295.27 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2-methylbutan-2-yloxy)butane-1-sulfonate is sourced from PubChem (CID 176875345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).