1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

C14H21F5O7S — CID 118231755

IUPAC1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC(CC(C)C)C(C)(O)C(F)(F)F
InChIInChI=1S/C14H21F5O7S/c1-8(2)5-10(12(4,21)14(17,18)19)26-11(20)9(3)6-25-7-13(15,16)27(22,23)24/h8,10,21H,3,5-7H2,1-2,4H3,(H,22,23,24)
InChIKeyIEDWJPKYMZAHKH-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.31
Rot. Bonds10

About 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (PubChem CID 118231755) has the molecular formula C14H21F5O7S and a molecular weight of 428.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
PubChem CID118231755
Molecular FormulaC14H21F5O7S
Molecular Weight428.37 g/mol
Exact Mass428.09
IUPAC Name1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC(CC(C)C)C(C)(O)C(F)(F)F
InChIInChI=1S/C14H21F5O7S/c1-8(2)5-10(12(4,21)14(17,18)19)26-11(20)9(3)6-25-7-13(15,16)27(22,23)24/h8,10,21H,3,5-7H2,1-2,4H3,(H,22,23,24)
InChIKeyIEDWJPKYMZAHKH-UHFFFAOYSA-N
XLogP2.31
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 89433565
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-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate
CID 90379773
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
CID 159477294
1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231702
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
CID 168844951
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid
CID 161079237
1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid
CID 118231731

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (CID 118231755) is 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is C=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC(CC(C)C)C(C)(O)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The InChIKey is IEDWJPKYMZAHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O7S/c1-8(2)5-10(12(4,21)14(17,18)19)26-11(20)9(3)6-25-7-13(15,16)27(22,23)24/h8,10,21H,3,5-7H2,1-2,4H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid has a molecular weight of 428.37 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is sourced from PubChem (CID 118231755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).