2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)

C54H53F7O8S4 — CID 159550523

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])CC(F)(F)CC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C14H20F2O5S.C4H5F5O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;5-3(6,1-4(7,8)9)2-13(10,11)12/h2*1-15H;8-11H,2-7H2,1H3,(H,18,19,20);1-2H2,(H,10,11,12)/q2*+1;;/p-2
InChIKeyMFIGBNGJHQZXLM-UHFFFAOYSA-L
MW1091.26 g/mol
LogP12.96
Rot. Bonds13

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 159550523) has the molecular formula C54H53F7O8S4 and a molecular weight of 1091.26 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID159550523
Molecular FormulaC54H53F7O8S4
Molecular Weight1091.26 g/mol
Exact Mass1090.25
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])CC(F)(F)CC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C14H20F2O5S.C4H5F5O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;5-3(6,1-4(7,8)9)2-13(10,11)12/h2*1-15H;8-11H,2-7H2,1H3,(H,18,19,20);1-2H2,(H,10,11,12)/q2*+1;;/p-2
InChIKeyMFIGBNGJHQZXLM-UHFFFAOYSA-L
XLogP12.96
TPSA140.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.26
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
CID 161020215
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium
CID 161335196
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 175760951
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium
CID 160876915
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159088202
3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
CID 159103246
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium;bis(triphenylsulfanium)
CID 160654163

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium) (CID 159550523) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium) is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])CC(F)(F)CC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is MFIGBNGJHQZXLM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C14H20F2O5S.C4H5F5O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;5-3(6,1-4(7,8)9)2-13(10,11)12/h2*1-15H;8-11H,2-7H2,1H3,(H,18,19,20);1-2H2,(H,10,11,12)/q2*+1;;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1091.26 g/mol, XLogP of 12.96, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 159550523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).