2-amino-4-(4-iodophenyl)sulfanylbenzoic acid

C13H10INO2S — CID 91877851

IUPAC2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
SMILESNc1cc(Sc2ccc(I)cc2)ccc1C(=O)O
InChIInChI=1S/C13H10INO2S/c14-8-1-3-9(4-2-8)18-10-5-6-11(13(16)17)12(15)7-10/h1-7H,15H2,(H,16,17)
InChIKeyFBKFWDKWKVTOPE-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.72
Rot. Bonds3

About 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid

2-amino-4-(4-iodophenyl)sulfanylbenzoic acid (PubChem CID 91877851) has the molecular formula C13H10INO2S and a molecular weight of 371.20 g/mol. Its IUPAC name is 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
PubChem CID91877851
Molecular FormulaC13H10INO2S
Molecular Weight371.20 g/mol
Exact Mass370.95
IUPAC Name2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
SMILESNc1cc(Sc2ccc(I)cc2)ccc1C(=O)O
InChIInChI=1S/C13H10INO2S/c14-8-1-3-9(4-2-8)18-10-5-6-11(13(16)17)12(15)7-10/h1-7H,15H2,(H,16,17)
InChIKeyFBKFWDKWKVTOPE-UHFFFAOYSA-N
XLogP3.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.72
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'}

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Related Compounds

2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
2-amino-4-(4-iodophenyl)sulfanylphenol
CID 70534793
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-bromo-5-(4-iodophenyl)sulfanylaniline
CID 91877223
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
1,4-bis[(4-iodophenyl)sulfanyl]benzene
CID 102405852
2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 104501095
2-fluoro-4-(4-iodophenyl)sulfanylaniline
CID 91879946

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid (CID 91877851) is 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid is Nc1cc(Sc2ccc(I)cc2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid?
The InChIKey is FBKFWDKWKVTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO2S/c14-8-1-3-9(4-2-8)18-10-5-6-11(13(16)17)12(15)7-10/h1-7H,15H2,(H,16,17).
What are the key properties of 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid?
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid has a molecular weight of 371.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-iodophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91877851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).