2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)

C112H118F8O25S8 — CID 158877019

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)
SMILESCC(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.O=C(OC1CCC2CCOC2C1)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/2C18H15S.C15H20F2O7S.2C14H15S.C13H18F2O5S.C10H10F2O7S.C10H14F2O6S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(18)24-14-5-10-2-11(6-14)4-13(3-10,7-14)8-23-12(19)15(16,17)25(20,21)22;2*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;11-10(12,19(14,15)16)9(13)18-7-2-1-6-3-4-17-8(6)5-7/h2*1-15H;10-11H,2-8H2,1H3,(H,20,21,22);2*1-2,5-9H,3-4,10-11H2;8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17);6-8H,1-5H2,(H,14,15,16)/q2*+1;;2*+1;;;/p-4
InChIKeyJCOIADUNODFKEB-UHFFFAOYSA-J
MW2272.67 g/mol
LogP20.48
Rot. Bonds23

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)

2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium) (PubChem CID 158877019) has the molecular formula C112H118F8O25S8 and a molecular weight of 2272.67 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)
PubChem CID158877019
Molecular FormulaC112H118F8O25S8
Molecular Weight2272.67 g/mol
Exact Mass2270.56
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)
SMILESCC(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.O=C(OC1CCC2CCOC2C1)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/2C18H15S.C15H20F2O7S.2C14H15S.C13H18F2O5S.C10H10F2O7S.C10H14F2O6S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(18)24-14-5-10-2-11(6-14)4-13(3-10,7-14)8-23-12(19)15(16,17)25(20,21)22;2*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;11-10(12,19(14,15)16)9(13)18-7-2-1-6-3-4-17-8(6)5-7/h2*1-15H;10-11H,2-8H2,1H3,(H,20,21,22);2*1-2,5-9H,3-4,10-11H2;8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17);6-8H,1-5H2,(H,14,15,16)/q2*+1;;2*+1;;;/p-4
InChIKeyJCOIADUNODFKEB-UHFFFAOYSA-J
XLogP20.48
TPSA395.83 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002272.67
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium) (CID 158877019) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium).
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium) is CC(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.O=C(OC1CCC2CCOC2C1)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)?
The InChIKey is JCOIADUNODFKEB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H15S.C15H20F2O7S.2C14H15S.C13H18F2O5S.C10H10F2O7S.C10H14F2O6S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(18)24-14-5-10-2-11(6-14)4-13(3-10,7-14)8-23-12(19)15(16,17)25(20,21)22;2*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;11-10(12,19(14,15)16)9(13)18-7-2-1-6-3-4-17-8(6)5-7/h2*1-15H;10-11H,2-8H2,1H3,(H,20,21,22);2*1-2,5-9H,3-4,10-11H2;8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17);6-8H,1-5H2,(H,14,15,16)/q2*+1;;2*+1;;;/p-4.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium)?
2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium) has a molecular weight of 2272.67 g/mol, XLogP of 20.48, 23 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yloxy)-1,1-difluoro-2-oxoethanesulfonate;2-[(3-acetyloxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;bis(1-naphthalen-1-ylthiolan-1-ium);bis(triphenylsulfanium) is sourced from PubChem (CID 158877019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).