2-amino-5-iodobenzenesulfonic acid

C6H6INO3S — CID 11087848

IUPAC2-amino-5-iodobenzenesulfonic acid
SMILESNc1ccc(I)cc1S(=O)(=O)O
InChIInChI=1S/C6H6INO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyPFRBJMWODYFCJT-UHFFFAOYSA-N
MW299.09 g/mol
LogP1.12
Rot. Bonds1

About 2-amino-5-iodobenzenesulfonic acid

2-amino-5-iodobenzenesulfonic acid (PubChem CID 11087848) has the molecular formula C6H6INO3S and a molecular weight of 299.09 g/mol. Its IUPAC name is 2-amino-5-iodobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-iodobenzenesulfonic acid
PubChem CID11087848
Molecular FormulaC6H6INO3S
Molecular Weight299.09 g/mol
Exact Mass298.91
IUPAC Name2-amino-5-iodobenzenesulfonic acid
SMILESNc1ccc(I)cc1S(=O)(=O)O
InChIInChI=1S/C6H6INO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKeyPFRBJMWODYFCJT-UHFFFAOYSA-N
XLogP1.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894
2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
potassium;hydride;4-iodo-2-sulfobenzoic acid
CID 173191669
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
5-iodo-2-[(E)-2-(4-iodophenyl)ethenyl]benzenesulfonic acid
CID 162699854
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
7-iodo-3-methylnaphthalene-1-sulfonic acid
CID 90369019
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-iodobenzenesulfonic acid?
The IUPAC name of 2-amino-5-iodobenzenesulfonic acid (CID 11087848) is 2-amino-5-iodobenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-iodobenzenesulfonic acid?
The canonical SMILES for 2-amino-5-iodobenzenesulfonic acid is Nc1ccc(I)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-iodobenzenesulfonic acid?
The InChIKey is PFRBJMWODYFCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11).
What are the key properties of 2-amino-5-iodobenzenesulfonic acid?
2-amino-5-iodobenzenesulfonic acid has a molecular weight of 299.09 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-iodobenzenesulfonic acid is sourced from PubChem (CID 11087848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).