sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide

C74H76BrF12NaO16S4 — CID 158623579

IUPACsodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide
SMILESCCOC(=O)C(F)(F)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCOC(=O)C(F)(F)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.[Br-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C19H24F6O8S.2C18H15S.BrH.Na/c2*1-2-31-14(27)18(22,23)33-16-8-11-5-12(9-16)7-15(6-11,10-16)13(26)32-4-3-17(20,21)19(24,25)34(28,29)30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h2*11-12H,2-10H2,1H3,(H,28,29,30);2*1-15H;1H;/q;;2*+1;;+1/p-3
InChIKeyKSWWDZLCOHYQPL-UHFFFAOYSA-K
MW1680.54 g/mol
LogP9.98
Rot. Bonds26

About sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide

sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide (PubChem CID 158623579) has the molecular formula C74H76BrF12NaO16S4 and a molecular weight of 1680.54 g/mol. Its IUPAC name is sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide.

Molecular Properties

Compound Namesodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide
PubChem CID158623579
Molecular FormulaC74H76BrF12NaO16S4
Molecular Weight1680.54 g/mol
Exact Mass1678.29
IUPAC Namesodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide
SMILESCCOC(=O)C(F)(F)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCOC(=O)C(F)(F)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.[Br-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C19H24F6O8S.2C18H15S.BrH.Na/c2*1-2-31-14(27)18(22,23)33-16-8-11-5-12(9-16)7-15(6-11,10-16)13(26)32-4-3-17(20,21)19(24,25)34(28,29)30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h2*11-12H,2-10H2,1H3,(H,28,29,30);2*1-15H;1H;/q;;2*+1;;+1/p-3
InChIKeyKSWWDZLCOHYQPL-UHFFFAOYSA-K
XLogP9.98
TPSA238.06 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.54
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide?
The IUPAC name of sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide (CID 158623579) is sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide.
What is the SMILES notation for sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide?
The canonical SMILES for sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide is CCOC(=O)C(F)(F)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCOC(=O)C(F)(F)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.[Br-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide?
The InChIKey is KSWWDZLCOHYQPL-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H24F6O8S.2C18H15S.BrH.Na/c2*1-2-31-14(27)18(22,23)33-16-8-11-5-12(9-16)7-15(6-11,10-16)13(26)32-4-3-17(20,21)19(24,25)34(28,29)30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h2*11-12H,2-10H2,1H3,(H,28,29,30);2*1-15H;1H;/q;;2*+1;;+1/p-3.
What are the key properties of sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide?
sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide has a molecular weight of 1680.54 g/mol, XLogP of 9.98, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(4-[3-(2-ethoxy-1,1-difluoro-2-oxoethoxy)adamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate);bis(triphenylsulfanium);bromide is sourced from PubChem (CID 158623579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).