1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

C12H18F2O8S — CID 118231702

IUPAC1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC1CCOC(C)(O)C1
InChIInChI=1S/C12H18F2O8S/c1-8(6-20-7-12(13,14)23(17,18)19)10(15)22-9-3-4-21-11(2,16)5-9/h9,16H,1,3-7H2,2H3,(H,17,18,19)
InChIKeyLQVIOEYMHXPNKB-UHFFFAOYSA-N
MW360.33 g/mol
LogP0.47
Rot. Bonds7

About 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (PubChem CID 118231702) has the molecular formula C12H18F2O8S and a molecular weight of 360.33 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
PubChem CID118231702
Molecular FormulaC12H18F2O8S
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC1CCOC(C)(O)C1
InChIInChI=1S/C12H18F2O8S/c1-8(6-20-7-12(13,14)23(17,18)19)10(15)22-9-3-4-21-11(2,16)5-9/h9,16H,1,3-7H2,2H3,(H,17,18,19)
InChIKeyLQVIOEYMHXPNKB-UHFFFAOYSA-N
XLogP0.47
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 89433565
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
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-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid
CID 88910465
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433588
oxan-4-yl 2-methylidenepentanoate
CID 162744191
1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid
CID 118231731
3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433596
2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
CID 88570268

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (CID 118231702) is 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is C=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC1CCOC(C)(O)C1.
What is the InChIKey of 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The InChIKey is LQVIOEYMHXPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O8S/c1-8(6-20-7-12(13,14)23(17,18)19)10(15)22-9-3-4-21-11(2,16)5-9/h9,16H,1,3-7H2,2H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid has a molecular weight of 360.33 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is sourced from PubChem (CID 118231702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).