2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium

C59H63F8NO8S4+2 — CID 160740508

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17OS.C18H15S.C13H18F2O5S.C9H13F6NO2S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h2-15H,1H3;1-15H;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3/q2*+1;;
InChIKeyRVNAXGHZKGTLJB-UHFFFAOYSA-N
MW1194.40 g/mol
LogP14.48
Rot. Bonds15

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 160740508) has the molecular formula C59H63F8NO8S4+2 and a molecular weight of 1194.40 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
PubChem CID160740508
Molecular FormulaC59H63F8NO8S4+2
Molecular Weight1194.40 g/mol
Exact Mass1193.33
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17OS.C18H15S.C13H18F2O5S.C9H13F6NO2S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h2-15H,1H3;1-15H;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3/q2*+1;;
InChIKeyRVNAXGHZKGTLJB-UHFFFAOYSA-N
XLogP14.48
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.40
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzene;bis(4-methoxyphenyl)-phenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;2-(2,2-difluoropropyl)bicyclo[2.2.1]heptane;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(4-methylphenyl)sulfanium
CID 157226729
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid
CID 158020786
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-sulfanyloxypropyl)sulfinyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;sulfur trioxide
CID 158148469
6-(Adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;dicyclohexyl 2-methylbutanedioate;(4-methoxyphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 158288079
2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 158296944
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium
CID 158413057
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)
CID 158526046
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-acetyloxy-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium;(1-ethoxy-3-methyl-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium;(1-ethoxy-1-oxobutan-2-yl)-bis(4-methoxyphenyl)sulfanium
CID 158733147
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-adamantylmethyl 2,2-difluoropropanoate;(4-methoxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 158944981
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;diphenyliodanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)
CID 159333110

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium (CID 160740508) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?
The InChIKey is RVNAXGHZKGTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17OS.C18H15S.C13H18F2O5S.C9H13F6NO2S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h2-15H,1H3;1-15H;8-10H,1-7H2,(H,17,18,19);2-6H2,1H3/q2*+1;;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1194.40 g/mol, XLogP of 14.48, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 160740508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).