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

C19H27F7O7S — CID 118231735

IUPAC4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(CC1CCCCC1)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H27F7O7S/c1-12(11-32-9-8-17(20,21)19(25,26)34(29,30)31)15(27)33-14(16(2,28)18(22,23)24)10-13-6-4-3-5-7-13/h13-14,28H,1,3-11H2,2H3,(H,29,30,31)
InChIKeyHNWCUAQPFBPYQP-UHFFFAOYSA-N
MW532.47 g/mol
LogP4.26
Rot. Bonds12

About 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

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 (PubChem CID 118231735) has the molecular formula C19H27F7O7S and a molecular weight of 532.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID118231735
Molecular FormulaC19H27F7O7S
Molecular Weight532.47 g/mol
Exact Mass532.14
IUPAC Name4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(CC1CCCCC1)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H27F7O7S/c1-12(11-32-9-8-17(20,21)19(25,26)34(29,30)31)15(27)33-14(16(2,28)18(22,23)24)10-13-6-4-3-5-7-13/h13-14,28H,1,3-11H2,2H3,(H,29,30,31)
InChIKeyHNWCUAQPFBPYQP-UHFFFAOYSA-N
XLogP4.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.26
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 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 with MolForge

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Related Compounds

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
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-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716
1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate
CID 90379773
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
CID 166810519
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433596
3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433588
1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
CID 140679944
5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 176875263
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(CC1CCCCC1)C(C)(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HNWCUAQPFBPYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F7O7S/c1-12(11-32-9-8-17(20,21)19(25,26)34(29,30)31)15(27)33-14(16(2,28)18(22,23)24)10-13-6-4-3-5-7-13/h13-14,28H,1,3-11H2,2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 532.47 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118231735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).