sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide

C82H86BrNaO26S4 — CID 157430216

IUPACsodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C1OC2CC3CC1CC(C3)C2OC(O)CS(=O)(=O)[O-].[Br-].[Na+]
InChIInChI=1S/2C29H27O6S.C12H18O7S.C12H16O7S.BrH.Na/c2*1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*3-14,22-23,26-28H,15-16H2,1-2H3;6-11,13H,1-5H2,(H,15,16,17);6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyCFFVHQFYFJDNQU-UHFFFAOYSA-K
MW1718.73 g/mol
LogP2.21
Rot. Bonds21

About sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide

sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide (PubChem CID 157430216) has the molecular formula C82H86BrNaO26S4 and a molecular weight of 1718.73 g/mol. Its IUPAC name is sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide.

Molecular Properties

Compound Namesodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide
PubChem CID157430216
Molecular FormulaC82H86BrNaO26S4
Molecular Weight1718.73 g/mol
Exact Mass1716.34
IUPAC Namesodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C1OC2CC3CC1CC(C3)C2OC(O)CS(=O)(=O)[O-].[Br-].[Na+]
InChIInChI=1S/2C29H27O6S.C12H18O7S.C12H16O7S.BrH.Na/c2*1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*3-14,22-23,26-28H,15-16H2,1-2H3;6-11,13H,1-5H2,(H,15,16,17);6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyCFFVHQFYFJDNQU-UHFFFAOYSA-K
XLogP2.21
TPSA364.88 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide?
The IUPAC name of sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide (CID 157430216) is sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide.
What is the SMILES notation for sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide?
The canonical SMILES for sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C1OC2CC3CC1CC(C3)C2OC(O)CS(=O)(=O)[O-].[Br-].[Na+].
What is the InChIKey of sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide?
The InChIKey is CFFVHQFYFJDNQU-UHFFFAOYSA-K. The full InChI is InChI=1S/2C29H27O6S.C12H18O7S.C12H16O7S.BrH.Na/c2*1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*3-14,22-23,26-28H,15-16H2,1-2H3;6-11,13H,1-5H2,(H,15,16,17);6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3.
What are the key properties of sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide?
sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide has a molecular weight of 1718.73 g/mol, XLogP of 2.21, 21 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide is sourced from PubChem (CID 157430216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).