CID 158844688

C₅₈H₆₀BrF₄I₃NaO₁₆S₄- — CID 158844688

About CID 158844688

CID 158844688 (PubChem CID 158844688) has the molecular formula C₅₈H₆₀BrF₄I₃NaO₁₆S₄- and a molecular weight of 1700.97 g/mol.

Molecular Properties

• Compound Name: CID 158844688
• PubChem CID: 158844688
• Molecular Formula: C₅₈H₆₀BrF₄I₃NaO₁₆S₄-
• Molecular Weight: 1700.97 g/mol
• Exact Mass: 1698.89
• IUPAC Name: —
• SMILES: C.C.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.I[I-]I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Br-].[Na+]
• InChI: InChI=1S/2C19H17S.2C9H9FO5.2CH4.BrH.2FHO3S.I3.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;;2*1-5(2,3)4;1-3-2;/h2*2-15H,1H3;2*3-4,6-8H,1-2H2;2*1H4;1H;2*(H,2,3,4);;/q2*+1;;;;;;;;-1;+1/p-3
• InChIKey: KWLSGFLQPHIBJV-UHFFFAOYSA-K
• XLogP: 2.23
• TPSA: 238.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1700.97
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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

Frequently Asked Questions

What is the IUPAC name of CID 158844688?

The IUPAC name of CID 158844688 (CID 158844688) is not available.

What is the SMILES notation for CID 158844688?

The canonical SMILES for CID 158844688 is C.C.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.I[I-]I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Br-].[Na+].

What is the InChIKey of CID 158844688?

The InChIKey is KWLSGFLQPHIBJV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H17S.2C9H9FO5.2CH4.BrH.2FHO3S.I3.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;;2*1-5(2,3)4;1-3-2;/h2*2-15H,1H3;2*3-4,6-8H,1-2H2;2*1H4;1H;2*(H,2,3,4);;/q2*+1;;;;;;;;-1;+1/p-3.

What are the key properties of CID 158844688?

CID 158844688 has a molecular weight of 1700.97 g/mol, XLogP of 2.23, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158844688 is sourced from PubChem (CID 158844688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158844688 — identifiers, structure, computed properties (public domain)

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