4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline

C13H11FINO2S — CID 81182836

IUPAC4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline
SMILESNc1ccc(F)cc1S(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H11FINO2S/c14-10-3-6-12(16)13(7-10)19(17,18)8-9-1-4-11(15)5-2-9/h1-7H,8,16H2
InChIKeyUIHYUFNHBVFSHE-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.99
Rot. Bonds3

About 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline

4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline (PubChem CID 81182836) has the molecular formula C13H11FINO2S and a molecular weight of 391.21 g/mol. Its IUPAC name is 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline
PubChem CID81182836
Molecular FormulaC13H11FINO2S
Molecular Weight391.21 g/mol
Exact Mass390.95
IUPAC Name4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline
SMILESNc1ccc(F)cc1S(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H11FINO2S/c14-10-3-6-12(16)13(7-10)19(17,18)8-9-1-4-11(15)5-2-9/h1-7H,8,16H2
InChIKeyUIHYUFNHBVFSHE-UHFFFAOYSA-N
XLogP2.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline?
The IUPAC name of 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline (CID 81182836) is 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline?
The canonical SMILES for 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline is Nc1ccc(F)cc1S(=O)(=O)Cc1ccc(I)cc1.
What is the InChIKey of 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline?
The InChIKey is UIHYUFNHBVFSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FINO2S/c14-10-3-6-12(16)13(7-10)19(17,18)8-9-1-4-11(15)5-2-9/h1-7H,8,16H2.
What are the key properties of 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline?
4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline has a molecular weight of 391.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81182836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).