sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide

C84H116BrF4NaO14S4 — CID 159842129

IUPACsodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide
SMILESC.C.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Br-].[Na+]
InChIInChI=1S/2C26H35S.2C15H20F2O7S.2CH4.BrH.Na/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;2*16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;;;;/h2*12-13,15-22H,2-11,14H2,1H3;2*9-11H,1-8H2,(H,20,21,22);2*1H4;1H;/q2*+1;;;;;;+1/p-3
InChIKeyOPYRRRRWNCEHBK-UHFFFAOYSA-K
MW1656.99 g/mol
LogP16.22
Rot. Bonds36

About sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide

sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide (PubChem CID 159842129) has the molecular formula C84H116BrF4NaO14S4 and a molecular weight of 1656.99 g/mol. Its IUPAC name is sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide.

Molecular Properties

Compound Namesodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide
PubChem CID159842129
Molecular FormulaC84H116BrF4NaO14S4
Molecular Weight1656.99 g/mol
Exact Mass1654.63
IUPAC Namesodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide
SMILESC.C.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Br-].[Na+]
InChIInChI=1S/2C26H35S.2C15H20F2O7S.2CH4.BrH.Na/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;2*16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;;;;/h2*12-13,15-22H,2-11,14H2,1H3;2*9-11H,1-8H2,(H,20,21,22);2*1H4;1H;/q2*+1;;;;;;+1/p-3
InChIKeyOPYRRRRWNCEHBK-UHFFFAOYSA-K
XLogP16.22
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.99
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide with MolForge

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Related Compounds

4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
CID 87119661
(4-Tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 87123735
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
3-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126245
2-[2-(Adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium
CID 87181019
2-(Adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87181020
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87181733
[2-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87238054

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide?
The IUPAC name of sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide (CID 159842129) is sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide.
What is the SMILES notation for sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide?
The canonical SMILES for sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide is C.C.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Br-].[Na+].
What is the InChIKey of sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide?
The InChIKey is OPYRRRRWNCEHBK-UHFFFAOYSA-K. The full InChI is InChI=1S/2C26H35S.2C15H20F2O7S.2CH4.BrH.Na/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;2*16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;;;;/h2*12-13,15-22H,2-11,14H2,1H3;2*9-11H,1-8H2,(H,20,21,22);2*1H4;1H;/q2*+1;;;;;;+1/p-3.
What are the key properties of sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide?
sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide has a molecular weight of 1656.99 g/mol, XLogP of 16.22, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide is sourced from PubChem (CID 159842129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).