2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)

C91H108F4O24S4 — CID 157096803

IUPAC2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)
SMILESCOC(=O)C(F)(F)SOO[O-].O=C(O)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H20F2O8S.2C13H20O4.C11H16O3.C3H4F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,26-25-24-21)12(19)23-2-1-22-11(18)13-4-9-3-10(5-13)7-14(20,6-9)8-13;2*14-1-2-17-11(15)12-4-9-3-10(5-12)7-13(16,6-9)8-12;12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10;1-8-2(6)3(4,5)11-10-9-7/h2*1-15H;9-10,20-21H,1-8H2;2*9-10,14,16H,1-8H2;7-8,14H,1-6H2,(H,12,13);7H,1H3/q2*+1;;;;;/p-2
InChIKeyAFHMPGHXFXMHIE-UHFFFAOYSA-L
MW1790.10 g/mol
LogP13.17
Rot. Bonds25

About 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)

2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium) (PubChem CID 157096803) has the molecular formula C91H108F4O24S4 and a molecular weight of 1790.10 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)
PubChem CID157096803
Molecular FormulaC91H108F4O24S4
Molecular Weight1790.10 g/mol
Exact Mass1788.60
IUPAC Name2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)
SMILESCOC(=O)C(F)(F)SOO[O-].O=C(O)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H20F2O8S.2C13H20O4.C11H16O3.C3H4F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,26-25-24-21)12(19)23-2-1-22-11(18)13-4-9-3-10(5-13)7-14(20,6-9)8-13;2*14-1-2-17-11(15)12-4-9-3-10(5-12)7-13(16,6-9)8-12;12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10;1-8-2(6)3(4,5)11-10-9-7/h2*1-15H;9-10,20-21H,1-8H2;2*9-10,14,16H,1-8H2;7-8,14H,1-6H2,(H,12,13);7H,1H3/q2*+1;;;;;/p-2
InChIKeyAFHMPGHXFXMHIE-UHFFFAOYSA-L
XLogP13.17
TPSA373.22 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.10
LogP ≤ 513.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)?
The IUPAC name of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium) (CID 157096803) is 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium).
What is the SMILES notation for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)?
The canonical SMILES for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium) is COC(=O)C(F)(F)SOO[O-].O=C(O)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(O)(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)?
The InChIKey is AFHMPGHXFXMHIE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C15H20F2O8S.2C13H20O4.C11H16O3.C3H4F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,26-25-24-21)12(19)23-2-1-22-11(18)13-4-9-3-10(5-13)7-14(20,6-9)8-13;2*14-1-2-17-11(15)12-4-9-3-10(5-12)7-13(16,6-9)8-12;12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10;1-8-2(6)3(4,5)11-10-9-7/h2*1-15H;9-10,20-21H,1-8H2;2*9-10,14,16H,1-8H2;7-8,14H,1-6H2,(H,12,13);7H,1H3/q2*+1;;;;;/p-2.
What are the key properties of 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium)?
2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium) has a molecular weight of 1790.10 g/mol, XLogP of 13.17, 25 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyethyl 3-hydroxyadamantane-1-carboxylate;3-hydroxyadamantane-1-carboxylic acid;bis(2-hydroxyethyl 3-hydroxyadamantane-1-carboxylate);methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(triphenylsulfanium) is sourced from PubChem (CID 157096803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).