MVLQPZSHYZLZKZ-UHFFFAOYSA-L

C₁₂H₆Cl₂K₂O₈S₃ — CID 23071661

About MVLQPZSHYZLZKZ-UHFFFAOYSA-L

MVLQPZSHYZLZKZ-UHFFFAOYSA-L (PubChem CID 23071661) has the molecular formula C₁₂H₆Cl₂K₂O₈S₃ and a molecular weight of 523.48 g/mol. Its IUPAC name is dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate.

Molecular Properties

• Compound Name: MVLQPZSHYZLZKZ-UHFFFAOYSA-L
• PubChem CID: 23071661
• Molecular Formula: C₁₂H₆Cl₂K₂O₈S₃
• Molecular Weight: 523.48 g/mol
• Exact Mass: 521.79
• IUPAC Name: dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1Cl.[K+].[K+]
• InChI: InChI=1S/C12H8Cl2O8S3.2K/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
• InChIKey: MVLQPZSHYZLZKZ-UHFFFAOYSA-L
• XLogP: -4.36
• TPSA: 148.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of MVLQPZSHYZLZKZ-UHFFFAOYSA-L?

The IUPAC name of MVLQPZSHYZLZKZ-UHFFFAOYSA-L (CID 23071661) is dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate.

What is the SMILES notation for MVLQPZSHYZLZKZ-UHFFFAOYSA-L?

The canonical SMILES for MVLQPZSHYZLZKZ-UHFFFAOYSA-L is O=S(=O)([O-])c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1Cl.[K+].[K+].

What is the InChIKey of MVLQPZSHYZLZKZ-UHFFFAOYSA-L?

The InChIKey is MVLQPZSHYZLZKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8Cl2O8S3.2K/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.

What are the key properties of MVLQPZSHYZLZKZ-UHFFFAOYSA-L?

MVLQPZSHYZLZKZ-UHFFFAOYSA-L has a molecular weight of 523.48 g/mol, XLogP of -4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for MVLQPZSHYZLZKZ-UHFFFAOYSA-L is sourced from PubChem (CID 23071661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23071661 — identifiers, structure, computed properties (public domain)

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