5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid

C10H12INO6S2 — CID 63245263

IUPAC5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C10H12INO6S2/c1-19(15,16)4-5-20(17,18)12-9-3-2-7(11)6-8(9)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyMWBQTGOZAUJGRQ-UHFFFAOYSA-N
MW433.25 g/mol
LogP0.78
Rot. Bonds6

About 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid

5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid (PubChem CID 63245263) has the molecular formula C10H12INO6S2 and a molecular weight of 433.25 g/mol. Its IUPAC name is 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
PubChem CID63245263
Molecular FormulaC10H12INO6S2
Molecular Weight433.25 g/mol
Exact Mass432.92
IUPAC Name5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C10H12INO6S2/c1-19(15,16)4-5-20(17,18)12-9-3-2-7(11)6-8(9)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyMWBQTGOZAUJGRQ-UHFFFAOYSA-N
XLogP0.78
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid (CID 63245263) is 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The InChIKey is MWBQTGOZAUJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO6S2/c1-19(15,16)4-5-20(17,18)12-9-3-2-7(11)6-8(9)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid has a molecular weight of 433.25 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63245263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).