sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide

C51H73F4I3NaO20S5- — CID 161356241

IUPACsodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide
SMILESC.CCCCOS(=O)(=O)[O-].CCCC[S+](CCCC)c1ccccc1.CCCC[S+](CCCC)c1ccccc1.I[I-]I.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.[Na+]
InChIInChI=1S/2C14H23S.2C9H8F2O8S.C4H10O4S.CH4.I3.Na/c2*1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;2*10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;1-2-3-4-8-9(5,6)7;;1-3-2;/h2*7-11H,3-6,12-13H2,1-2H3;2*2-6H,1H2,(H,14,15,16);2-4H2,1H3,(H,5,6,7);1H4;;/q2*+1;;;;;-1;+1/p-3
InChIKeyFCYIUWFDIVIVAJ-UHFFFAOYSA-K
MW1646.15 g/mol
LogP2.70
Rot. Bonds24

About sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide

sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide (PubChem CID 161356241) has the molecular formula C51H73F4I3NaO20S5- and a molecular weight of 1646.15 g/mol. Its IUPAC name is sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide.

Molecular Properties

Compound Namesodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide
PubChem CID161356241
Molecular FormulaC51H73F4I3NaO20S5-
Molecular Weight1646.15 g/mol
Exact Mass1645.03
IUPAC Namesodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide
SMILESC.CCCCOS(=O)(=O)[O-].CCCC[S+](CCCC)c1ccccc1.CCCC[S+](CCCC)c1ccccc1.I[I-]I.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.[Na+]
InChIInChI=1S/2C14H23S.2C9H8F2O8S.C4H10O4S.CH4.I3.Na/c2*1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;2*10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;1-2-3-4-8-9(5,6)7;;1-3-2;/h2*7-11H,3-6,12-13H2,1-2H3;2*2-6H,1H2,(H,14,15,16);2-4H2,1H3,(H,5,6,7);1H4;;/q2*+1;;;;;-1;+1/p-3
InChIKeyFCYIUWFDIVIVAJ-UHFFFAOYSA-K
XLogP2.70
TPSA304.49 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001646.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

Analyze sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide with MolForge

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Launch Full Analysis

Related Compounds

2-Oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 157259971
CID 157628559
CID 157628559
CID 158844688
CID 158844688
CID 161427527
CID 161427527
CID 162104893
CID 162104893

Frequently Asked Questions

What is the IUPAC name of sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide?
The IUPAC name of sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide (CID 161356241) is sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide.
What is the SMILES notation for sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide?
The canonical SMILES for sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide is C.CCCCOS(=O)(=O)[O-].CCCC[S+](CCCC)c1ccccc1.CCCC[S+](CCCC)c1ccccc1.I[I-]I.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.[Na+].
What is the InChIKey of sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide?
The InChIKey is FCYIUWFDIVIVAJ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C14H23S.2C9H8F2O8S.C4H10O4S.CH4.I3.Na/c2*1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;2*10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;1-2-3-4-8-9(5,6)7;;1-3-2;/h2*7-11H,3-6,12-13H2,1-2H3;2*2-6H,1H2,(H,14,15,16);2-4H2,1H3,(H,5,6,7);1H4;;/q2*+1;;;;;-1;+1/p-3.
What are the key properties of sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide?
sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide has a molecular weight of 1646.15 g/mol, XLogP of 2.70, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl sulfate;bis(dibutyl(phenyl)sulfanium);bis(1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);methane;triiodide is sourced from PubChem (CID 161356241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).