4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid

C16H13IO4S — CID 11258895

IUPAC4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C16H13IO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
InChIKeyOLDKVJLRJNWLSW-MDZDMXLPSA-N
MW428.25 g/mol
LogP3.58
Rot. Bonds5

About 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid

4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid (PubChem CID 11258895) has the molecular formula C16H13IO4S and a molecular weight of 428.25 g/mol. Its IUPAC name is 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid
PubChem CID11258895
Molecular FormulaC16H13IO4S
Molecular Weight428.25 g/mol
Exact Mass427.96
IUPAC Name4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C16H13IO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
InChIKeyOLDKVJLRJNWLSW-MDZDMXLPSA-N
XLogP3.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid (CID 11258895) is 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(I)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid?
The InChIKey is OLDKVJLRJNWLSW-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13IO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+.
What are the key properties of 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid?
4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid has a molecular weight of 428.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid is sourced from PubChem (CID 11258895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).