sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

C70H76BrNaO20S4 — CID 158013611

IUPACsodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCOC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+]
InChIInChI=1S/2C23H23O3S.2C12H16O7S.BrH.Na/c2*1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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*4-15H,16H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyCGZBQKLQZOOKMD-UHFFFAOYSA-K
MW1468.52 g/mol
LogP3.52
Rot. Bonds18

About sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (PubChem CID 158013611) has the molecular formula C70H76BrNaO20S4 and a molecular weight of 1468.52 g/mol. Its IUPAC name is sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide.

Molecular Properties

Compound Namesodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
PubChem CID158013611
Molecular FormulaC70H76BrNaO20S4
Molecular Weight1468.52 g/mol
Exact Mass1466.29
IUPAC Namesodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCOC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+]
InChIInChI=1S/2C23H23O3S.2C12H16O7S.BrH.Na/c2*1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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*4-15H,16H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyCGZBQKLQZOOKMD-UHFFFAOYSA-K
XLogP3.52
TPSA290.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001468.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(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([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The IUPAC name of sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (CID 158013611) is sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(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([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The canonical SMILES for sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+].
What is the InChIKey of sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The InChIKey is CGZBQKLQZOOKMD-UHFFFAOYSA-K. The full InChI is InChI=1S/2C23H23O3S.2C12H16O7S.BrH.Na/c2*1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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*4-15H,16H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3.
What are the key properties of sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide has a molecular weight of 1468.52 g/mol, XLogP of 3.52, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is sourced from PubChem (CID 158013611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).