5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane

C23H19FINO5S — CID 159137947

About 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane

5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane (PubChem CID 159137947) has the molecular formula C23H19FINO5S and a molecular weight of 569.38 g/mol. Its IUPAC name is 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane.

Molecular Properties

• Compound Name: 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
• PubChem CID: 159137947
• Molecular Formula: C23H19FINO5S
• Molecular Weight: 569.38 g/mol
• Exact Mass: 569.01
• IUPAC Name: 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
• SMILES: CC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.[3H]I(C)F
• InChI: InChI=1S/C22H15NO5S.CH4FI/c1-11(29)23-12-2-5-15(18(8-12)22(26)27)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21;1-3-2/h2-10,24H,1H3,(H,23,29)(H,26,27);3H,1H3/i;3T
• InChIKey: KHSRURJYOXHDSA-LXUHVUQPSA-N
• XLogP: 5.93
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.38
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane?

The IUPAC name of 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane (CID 159137947) is 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane.

What is the SMILES notation for 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane?

The canonical SMILES for 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane is CC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.[3H]I(C)F.

What is the InChIKey of 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane?

The InChIKey is KHSRURJYOXHDSA-LXUHVUQPSA-N. The full InChI is InChI=1S/C22H15NO5S.CH4FI/c1-11(29)23-12-2-5-15(18(8-12)22(26)27)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21;1-3-2/h2-10,24H,1H3,(H,23,29)(H,26,27);3H,1H3/i;3T.

What are the key properties of 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane?

5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane has a molecular weight of 569.38 g/mol, XLogP of 5.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane is sourced from PubChem (CID 159137947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).