sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide

C80H96BrNaO20S4 — CID 158165405

IUPACsodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide
SMILESCCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.[Br-].[Na+]
InChIInChI=1S/2C31H39O2S.2C9H10O8S.BrH.Na/c2*1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;2*10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11;;/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;2*3-4,6-8H,1-2H2,(H,12,13,14);1H;/q2*+1;;;;+1/p-3
InChIKeyCGJFZGUCSAZYNU-UHFFFAOYSA-K
MW1608.79 g/mol
LogP7.99
Rot. Bonds32

About sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide

sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide (PubChem CID 158165405) has the molecular formula C80H96BrNaO20S4 and a molecular weight of 1608.79 g/mol. Its IUPAC name is sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide.

Molecular Properties

Compound Namesodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide
PubChem CID158165405
Molecular FormulaC80H96BrNaO20S4
Molecular Weight1608.79 g/mol
Exact Mass1606.45
IUPAC Namesodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide
SMILESCCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.[Br-].[Na+]
InChIInChI=1S/2C31H39O2S.2C9H10O8S.BrH.Na/c2*1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;2*10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11;;/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;2*3-4,6-8H,1-2H2,(H,12,13,14);1H;/q2*+1;;;;+1/p-3
InChIKeyCGJFZGUCSAZYNU-UHFFFAOYSA-K
XLogP7.99
TPSA290.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.79
LogP ≤ 57.99
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-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-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide?
The IUPAC name of sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide (CID 158165405) is sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide.
What is the SMILES notation for sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide?
The canonical SMILES for sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide is CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.O=C(CS(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.[Br-].[Na+].
What is the InChIKey of sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide?
The InChIKey is CGJFZGUCSAZYNU-UHFFFAOYSA-K. The full InChI is InChI=1S/2C31H39O2S.2C9H10O8S.BrH.Na/c2*1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;2*10-5(2-18(12,13)14)16-7-4-1-3-6(15-4)8(7)17-9(3)11;;/h2*11-16,18-21,23-24H,4-10,17,22H2,1-3H3;2*3-4,6-8H,1-2H2,(H,12,13,14);1H;/q2*+1;;;;+1/p-3.
What are the key properties of sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide?
sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide has a molecular weight of 1608.79 g/mol, XLogP of 7.99, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide is sourced from PubChem (CID 158165405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).