ZTCCFSKUCCLAPL-BGYRXZFFSA-N

C₂₂H₂₈O₆S₂ — CID 11123264

About ZTCCFSKUCCLAPL-BGYRXZFFSA-N

ZTCCFSKUCCLAPL-BGYRXZFFSA-N (PubChem CID 11123264) has the molecular formula C₂₂H₂₈O₆S₂ and a molecular weight of 452.59 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: ZTCCFSKUCCLAPL-BGYRXZFFSA-N
• PubChem CID: 11123264
• Molecular Formula: C₂₂H₂₈O₆S₂
• Molecular Weight: 452.59 g/mol
• Exact Mass: 452.13
• IUPAC Name: [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCCC(OS(=O)(=O)c3ccc(C)cc3)CCC2)cc1
• InChI: InChI=1S/C22H28O6S2/c1-17-9-13-21(14-10-17)29(23,24)27-19-5-3-7-20(8-4-6-19)28-30(25,26)22-15-11-18(2)12-16-22/h9-16,19-20H,3-8H2,1-2H3
• InChIKey: ZTCCFSKUCCLAPL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZTCCFSKUCCLAPL-BGYRXZFFSA-N?

The IUPAC name of ZTCCFSKUCCLAPL-BGYRXZFFSA-N (CID 11123264) is [5-(4-methylphenyl)sulfonyloxycyclooctyl] 4-methylbenzenesulfonate.

What is the SMILES notation for ZTCCFSKUCCLAPL-BGYRXZFFSA-N?

The canonical SMILES for ZTCCFSKUCCLAPL-BGYRXZFFSA-N is Cc1ccc(S(=O)(=O)OC2CCCC(OS(=O)(=O)c3ccc(C)cc3)CCC2)cc1.

What is the InChIKey of ZTCCFSKUCCLAPL-BGYRXZFFSA-N?

The InChIKey is ZTCCFSKUCCLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S2/c1-17-9-13-21(14-10-17)29(23,24)27-19-5-3-7-20(8-4-6-19)28-30(25,26)22-15-11-18(2)12-16-22/h9-16,19-20H,3-8H2,1-2H3.

What are the key properties of ZTCCFSKUCCLAPL-BGYRXZFFSA-N?

ZTCCFSKUCCLAPL-BGYRXZFFSA-N has a molecular weight of 452.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ZTCCFSKUCCLAPL-BGYRXZFFSA-N is sourced from PubChem (CID 11123264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11123264 — identifiers, structure, computed properties (public domain)

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