sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

C78H89BrF7NaO16S4 — CID 158916623

IUPACsodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCCCCCCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.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/C27H26F7OS.C27H33OS.2C12H16O7S.BrH.Na/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-5-6-7-14-19-28-27-22(2)20-26(21-23(27)3)29(24-15-10-8-11-16-24)25-17-12-9-13-18-25;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;8-13,15-18,20-21H,4-7,14,19H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyVVSPYQZXDZICHL-UHFFFAOYSA-K
MW1646.70 g/mol
LogP10.15
Rot. Bonds26

About sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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 158916623) has the molecular formula C78H89BrF7NaO16S4 and a molecular weight of 1646.70 g/mol. Its IUPAC name is sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
PubChem CID158916623
Molecular FormulaC78H89BrF7NaO16S4
Molecular Weight1646.70 g/mol
Exact Mass1644.40
IUPAC Namesodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCCCCCCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.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/C27H26F7OS.C27H33OS.2C12H16O7S.BrH.Na/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-5-6-7-14-19-28-27-22(2)20-26(21-23(27)3)29(24-15-10-8-11-16-24)25-17-12-9-13-18-25;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;8-13,15-18,20-21H,4-7,14,19H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyVVSPYQZXDZICHL-UHFFFAOYSA-K
XLogP10.15
TPSA238.06 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.70
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

Analyze sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (CID 158916623) is sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is CCCCCCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.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;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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 VVSPYQZXDZICHL-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H26F7OS.C27H33OS.2C12H16O7S.BrH.Na/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-5-6-7-14-19-28-27-22(2)20-26(21-23(27)3)29(24-15-10-8-11-16-24)25-17-12-9-13-18-25;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;8-13,15-18,20-21H,4-7,14,19H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3.
What are the key properties of sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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 1646.70 g/mol, XLogP of 10.15, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-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 158916623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).