3-(4-iodoanilino)propane-1-sulfonic acid

C9H12INO3S — CID 14763212

IUPAC3-(4-iodoanilino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1ccc(I)cc1
InChIInChI=1S/C9H12INO3S/c10-8-2-4-9(5-3-8)11-6-1-7-15(12,13)14/h2-5,11H,1,6-7H2,(H,12,13,14)
InChIKeyZIEZYPNAPAHKPK-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.98
Rot. Bonds5

About 3-(4-iodoanilino)propane-1-sulfonic acid

3-(4-iodoanilino)propane-1-sulfonic acid (PubChem CID 14763212) has the molecular formula C9H12INO3S and a molecular weight of 341.17 g/mol. Its IUPAC name is 3-(4-iodoanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-iodoanilino)propane-1-sulfonic acid
PubChem CID14763212
Molecular FormulaC9H12INO3S
Molecular Weight341.17 g/mol
Exact Mass340.96
IUPAC Name3-(4-iodoanilino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1ccc(I)cc1
InChIInChI=1S/C9H12INO3S/c10-8-2-4-9(5-3-8)11-6-1-7-15(12,13)14/h2-5,11H,1,6-7H2,(H,12,13,14)
InChIKeyZIEZYPNAPAHKPK-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodoanilino)-N-methylbutanamide
CID 63891617
3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid
CID 56983996
6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
CID 138658139
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
3-(4-iodoanilino)propanoic acid
CID 28976553
3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
CID 59771536
4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
CID 19078111
4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid
CID 175277279
2-[3-(4-aminoanilino)propylsulfonyl]ethanol
CID 18927034
N-(4-iodophenyl)-4-(propylamino)benzenesulfonamide
CID 62142672
N,N'-bis(4-iodophenyl)methanediamine
CID 102159523
3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodoanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(4-iodoanilino)propane-1-sulfonic acid (CID 14763212) is 3-(4-iodoanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-iodoanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-iodoanilino)propane-1-sulfonic acid is O=S(=O)(O)CCCNc1ccc(I)cc1.
What is the InChIKey of 3-(4-iodoanilino)propane-1-sulfonic acid?
The InChIKey is ZIEZYPNAPAHKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO3S/c10-8-2-4-9(5-3-8)11-6-1-7-15(12,13)14/h2-5,11H,1,6-7H2,(H,12,13,14).
What are the key properties of 3-(4-iodoanilino)propane-1-sulfonic acid?
3-(4-iodoanilino)propane-1-sulfonic acid has a molecular weight of 341.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodoanilino)propane-1-sulfonic acid is sourced from PubChem (CID 14763212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).