1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid

C15H21F7O7S — CID 118231762

IUPAC1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid
SMILESC=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C15H21F7O7S/c1-9(11(23)29-10(2)12(3,24)14(18,19)20)8-28-7-5-4-6-13(16,17)15(21,22)30(25,26)27/h10,24H,1,4-8H2,2-3H3,(H,25,26,27)
InChIKeyRBCZRGSYCUFGLV-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.09
Rot. Bonds12

About 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid

1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid (PubChem CID 118231762) has the molecular formula C15H21F7O7S and a molecular weight of 478.38 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid
PubChem CID118231762
Molecular FormulaC15H21F7O7S
Molecular Weight478.38 g/mol
Exact Mass478.09
IUPAC Name1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid
SMILESC=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C15H21F7O7S/c1-9(11(23)29-10(2)12(3,24)14(18,19)20)8-28-7-5-4-6-13(16,17)15(21,22)30(25,26)27/h10,24H,1,4-8H2,2-3H3,(H,25,26,27)
InChIKeyRBCZRGSYCUFGLV-UHFFFAOYSA-N
XLogP3.09
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-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

Related Compounds

4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 118231735
1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate
CID 90379773
1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231755
1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
CID 140679957
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
1,1,2,2-tetrafluoro-6-[2-[(2-oxo-3,4-dihydrochromen-6-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonic acid
CID 122674409
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614249
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614622
1,1,2,2,10,10,10-heptafluorodecane-1-sulfonic acid;N-methylmethanamine
CID 171922810

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid (CID 118231762) is 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid is C=C(COCCCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid?
The InChIKey is RBCZRGSYCUFGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O7S/c1-9(11(23)29-10(2)12(3,24)14(18,19)20)8-28-7-5-4-6-13(16,17)15(21,22)30(25,26)27/h10,24H,1,4-8H2,2-3H3,(H,25,26,27).
What are the key properties of 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid?
1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid has a molecular weight of 478.38 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid is sourced from PubChem (CID 118231762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).