2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid

C18H24F2O8S — CID 118231693

IUPAC2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(OC(C)=O)(C3)C1)C2
InChIInChI=1S/C18H24F2O8S/c1-11(8-26-10-18(19,20)29(23,24)25)15(22)28-17-6-13-3-14(7-17)5-16(4-13,9-17)27-12(2)21/h13-14H,1,3-10H2,2H3,(H,23,24,25)
InChIKeySKCGRFSYCMBSJX-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.24
Rot. Bonds8

About 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid

2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid (PubChem CID 118231693) has the molecular formula C18H24F2O8S and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
PubChem CID118231693
Molecular FormulaC18H24F2O8S
Molecular Weight438.45 g/mol
Exact Mass438.12
IUPAC Name2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(OC(C)=O)(C3)C1)C2
InChIInChI=1S/C18H24F2O8S/c1-11(8-26-10-18(19,20)29(23,24)25)15(22)28-17-6-13-3-14(7-17)5-16(4-13,9-17)27-12(2)21/h13-14H,1,3-10H2,2H3,(H,23,24,25)
InChIKeySKCGRFSYCMBSJX-UHFFFAOYSA-N
XLogP2.24
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 89433565
1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231702
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
CID 123322608
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid
CID 58091901
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433588
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid (CID 118231693) is 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid is C=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(OC(C)=O)(C3)C1)C2.
What is the InChIKey of 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is SKCGRFSYCMBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O8S/c1-11(8-26-10-18(19,20)29(23,24)25)15(22)28-17-6-13-3-14(7-17)5-16(4-13,9-17)27-12(2)21/h13-14H,1,3-10H2,2H3,(H,23,24,25).
What are the key properties of 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid?
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 438.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118231693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).