bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C103H118F8O24S8 — CID 158932509

IUPACbis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2(OC(=O)C(F)(F)S(=O)(=O)[O-])CC3CC1C2C3.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/3C14H15S.C13H16F2O6S.2C13H18F2O5S.C12H15OS.C10H10F2O7S/c3*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-10(12,20(15,16)17)8(14)19-9-3-4-1-5(6(9)2-4)7(13)18-9/h3*1-2,5-9H,3-4,10-11H2;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2;4-6H,1-3H2,(H,15,16,17)/q3*+1;;;;+1;/p-4
InChIKeyJJFYSXKQSARKEF-UHFFFAOYSA-J
MW2148.57 g/mol
LogP17.91
Rot. Bonds21

About bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 158932509) has the molecular formula C103H118F8O24S8 and a molecular weight of 2148.57 g/mol. Its IUPAC name is bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Namebis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID158932509
Molecular FormulaC103H118F8O24S8
Molecular Weight2148.57 g/mol
Exact Mass2146.57
IUPAC Namebis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2(OC(=O)C(F)(F)S(=O)(=O)[O-])CC3CC1C2C3.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/3C14H15S.C13H16F2O6S.2C13H18F2O5S.C12H15OS.C10H10F2O7S/c3*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-10(12,20(15,16)17)8(14)19-9-3-4-1-5(6(9)2-4)7(13)18-9/h3*1-2,5-9H,3-4,10-11H2;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2;4-6H,1-3H2,(H,15,16,17)/q3*+1;;;;+1;/p-4
InChIKeyJJFYSXKQSARKEF-UHFFFAOYSA-J
XLogP17.91
TPSA394.44 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.57
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone with MolForge

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Related Compounds

1-adamantylmethyl 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(triphenylsulfanium)
CID 158389307
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162241418
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 161261633
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[4-(hydroxymethyl)phenyl]-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);1-(thiolan-1-ium-1-yl)propan-2-one
CID 159330027
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium)
CID 159550077
1-adamantylmethyl 2,2-difluoropropanoate;2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-cyclohexylphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
CID 162048473
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
CID 87614793
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium
CID 167595026
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
adamantane-1-carboxylic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;4-[4-(cyclohexylmethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 160720367
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 158932509) is bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2(OC(=O)C(F)(F)S(=O)(=O)[O-])CC3CC1C2C3.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1.c1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is JJFYSXKQSARKEF-UHFFFAOYSA-J. The full InChI is InChI=1S/3C14H15S.C13H16F2O6S.2C13H18F2O5S.C12H15OS.C10H10F2O7S/c3*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-10(12,20(15,16)17)8(14)19-9-3-4-1-5(6(9)2-4)7(13)18-9/h3*1-2,5-9H,3-4,10-11H2;7-9H,1-6H2,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2;4-6H,1-3H2,(H,15,16,17)/q3*+1;;;;+1;/p-4.
What are the key properties of bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 2148.57 g/mol, XLogP of 17.91, 21 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)oxy]ethanesulfonate;tris(1-naphthalen-1-ylthiolan-1-ium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 158932509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).