4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate

C12H12I3NO3S2 — CID 71736336

About 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate

4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate (PubChem CID 71736336) has the molecular formula C12H12I3NO3S2 and a molecular weight of 663.08 g/mol. Its IUPAC name is 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
• PubChem CID: 71736336
• Molecular Formula: C12H12I3NO3S2
• Molecular Weight: 663.08 g/mol
• Exact Mass: 662.74
• IUPAC Name: 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
• SMILES: Cc1sc2c(I)c(I)c(I)cc2[n+]1CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C12H12I3NO3S2/c1-7-16(4-2-3-5-21(17,18)19)9-6-8(13)10(14)11(15)12(9)20-7/h6H,2-5H2,1H3
• InChIKey: WOPBFKWTFZXIHR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 61.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.08
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate?

The IUPAC name of 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate (CID 71736336) is 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate.

What is the SMILES notation for 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate?

The canonical SMILES for 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate is Cc1sc2c(I)c(I)c(I)cc2[n+]1CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate?

The InChIKey is WOPBFKWTFZXIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I3NO3S2/c1-7-16(4-2-3-5-21(17,18)19)9-6-8(13)10(14)11(15)12(9)20-7/h6H,2-5H2,1H3.

What are the key properties of 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate?

4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate has a molecular weight of 663.08 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,6,7-triiodo-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate is sourced from PubChem (CID 71736336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).