sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide

C52H52BrNaO14S4 — CID 158145601

About sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide

sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide (PubChem CID 158145601) has the molecular formula C52H52BrNaO14S4 and a molecular weight of 1132.14 g/mol. Its IUPAC name is sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide.

Molecular Properties

• Compound Name: sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide
• PubChem CID: 158145601
• Molecular Formula: C52H52BrNaO14S4
• Molecular Weight: 1132.14 g/mol
• Exact Mass: 1130.13
• IUPAC Name: sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide
• SMILES: O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+].c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc(-[s+]2ccc3ccccc32)cc1
• InChI: InChI=1S/2C14H11S.2C12H16O7S.BrH.Na/c2*1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;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*1-11H;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
• InChIKey: BRJRXOKGJRLQBE-UHFFFAOYSA-K
• XLogP: 2.77
• TPSA: 219.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.14
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide?

The IUPAC name of sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide (CID 158145601) is sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide.

What is the SMILES notation for sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide?

The canonical SMILES for sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide is O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+].c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc(-[s+]2ccc3ccccc32)cc1.

What is the InChIKey of sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide?

The InChIKey is BRJRXOKGJRLQBE-UHFFFAOYSA-K. The full InChI is InChI=1S/2C14H11S.2C12H16O7S.BrH.Na/c2*1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;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*1-11H;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3.

What are the key properties of sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide?

sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide has a molecular weight of 1132.14 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide is sourced from PubChem (CID 158145601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).