methyl 1,1,2,2-tetrafluorohexane-1-sulfonate

C7H12F4O3S — CID 58070603

IUPACmethyl 1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCCCC(F)(F)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C7H12F4O3S/c1-3-4-5-6(8,9)7(10,11)15(12,13)14-2/h3-5H2,1-2H3
InChIKeyJSUFCMCKYFEAOJ-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.38
Rot. Bonds6

About methyl 1,1,2,2-tetrafluorohexane-1-sulfonate

methyl 1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 58070603) has the molecular formula C7H12F4O3S and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2-tetrafluorohexane-1-sulfonate
PubChem CID58070603
Molecular FormulaC7H12F4O3S
Molecular Weight252.23 g/mol
Exact Mass252.04
IUPAC Namemethyl 1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCCCC(F)(F)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C7H12F4O3S/c1-3-4-5-6(8,9)7(10,11)15(12,13)14-2/h3-5H2,1-2H3
InChIKeyJSUFCMCKYFEAOJ-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 1,1,2,2-tetrafluorohexane-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

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2-tetrafluorohexane-1-sulfonate?
The IUPAC name of methyl 1,1,2,2-tetrafluorohexane-1-sulfonate (CID 58070603) is methyl 1,1,2,2-tetrafluorohexane-1-sulfonate.
What is the SMILES notation for methyl 1,1,2,2-tetrafluorohexane-1-sulfonate?
The canonical SMILES for methyl 1,1,2,2-tetrafluorohexane-1-sulfonate is CCCCC(F)(F)C(F)(F)S(=O)(=O)OC.
What is the InChIKey of methyl 1,1,2,2-tetrafluorohexane-1-sulfonate?
The InChIKey is JSUFCMCKYFEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4O3S/c1-3-4-5-6(8,9)7(10,11)15(12,13)14-2/h3-5H2,1-2H3.
What are the key properties of methyl 1,1,2,2-tetrafluorohexane-1-sulfonate?
methyl 1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 252.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 58070603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).