bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium

C92H132F4NO18S4+ — CID 157435791

IUPACbis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium
SMILESC.C.C.C.C.C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CC[NH+](CC)CC.O=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C24H25O2S.2C16H22F2O7S.C6H15N.6CH4/c2*1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*17-16(18,26(21,22)23)14(20)25-2-1-24-13(19)9-15-6-10-3-11(7-15)5-12(4-10)8-15;1-4-7(5-2)6-3;;;;;;/h2*4-14,17-18H,1,15-16H2,2-3H3;2*10-12H,1-9H2,(H,21,22,23);4-6H2,1-3H3;6*1H4/q2*+1;;;;;;;;;/p-1
InChIKeyBRBSJNZFBKALGW-UHFFFAOYSA-M
MW1744.32 g/mol
LogP19.26
Rot. Bonds33

About bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium

bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium (PubChem CID 157435791) has the molecular formula C92H132F4NO18S4+ and a molecular weight of 1744.32 g/mol. Its IUPAC name is bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium.

Molecular Properties

Compound Namebis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium
PubChem CID157435791
Molecular FormulaC92H132F4NO18S4+
Molecular Weight1744.32 g/mol
Exact Mass1742.83
IUPAC Namebis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium
SMILESC.C.C.C.C.C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CC[NH+](CC)CC.O=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C24H25O2S.2C16H22F2O7S.C6H15N.6CH4/c2*1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*17-16(18,26(21,22)23)14(20)25-2-1-24-13(19)9-15-6-10-3-11(7-15)5-12(4-10)8-15;1-4-7(5-2)6-3;;;;;;/h2*4-14,17-18H,1,15-16H2,2-3H3;2*10-12H,1-9H2,(H,21,22,23);4-6H2,1-3H3;6*1H4/q2*+1;;;;;;;;;/p-1
InChIKeyBRBSJNZFBKALGW-UHFFFAOYSA-M
XLogP19.26
TPSA260.96 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.32
LogP ≤ 519.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium?
The IUPAC name of bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium (CID 157435791) is bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium.
What is the SMILES notation for bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium?
The canonical SMILES for bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium is C.C.C.C.C.C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C=COCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CC[NH+](CC)CC.O=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium?
The InChIKey is BRBSJNZFBKALGW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H25O2S.2C16H22F2O7S.C6H15N.6CH4/c2*1-4-25-15-16-26-24-19(2)17-23(18-20(24)3)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*17-16(18,26(21,22)23)14(20)25-2-1-24-13(19)9-15-6-10-3-11(7-15)5-12(4-10)8-15;1-4-7(5-2)6-3;;;;;;/h2*4-14,17-18H,1,15-16H2,2-3H3;2*10-12H,1-9H2,(H,21,22,23);4-6H2,1-3H3;6*1H4/q2*+1;;;;;;;;;/p-1.
What are the key properties of bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium?
bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium has a molecular weight of 1744.32 g/mol, XLogP of 19.26, 33 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis([4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);methane;triethylazanium is sourced from PubChem (CID 157435791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).