5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid

C12H9IO4S — CID 65477316

IUPAC5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)Cc2ccc(I)cc2)o1
InChIInChI=1S/C12H9IO4S/c13-9-3-1-8(2-4-9)7-18(16)11-6-5-10(17-11)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyCNIILEQETJHUHC-UHFFFAOYSA-N
MW376.17 g/mol
LogP2.89
Rot. Bonds4

About 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid

5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid (PubChem CID 65477316) has the molecular formula C12H9IO4S and a molecular weight of 376.17 g/mol. Its IUPAC name is 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
PubChem CID65477316
Molecular FormulaC12H9IO4S
Molecular Weight376.17 g/mol
Exact Mass375.93
IUPAC Name5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)Cc2ccc(I)cc2)o1
InChIInChI=1S/C12H9IO4S/c13-9-3-1-8(2-4-9)7-18(16)11-6-5-10(17-11)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyCNIILEQETJHUHC-UHFFFAOYSA-N
XLogP2.89
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfinylfuran-2-carboxylic acid
CID 63946376
5-[2-(carbamoylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid
CID 63946377
5-(2-oxo-2-piperidin-1-ylethyl)sulfinylfuran-2-carboxylic acid
CID 63944401
5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
CID 63946985
1-iodo-4-[(4-iodophenyl)methylsulfinylmethyl]benzene
CID 54230529
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
CID 64777263
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
5-(4-iodophenoxy)furan-2-carboxylic acid
CID 62205649
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid
CID 63945370
1-chloro-4-[(4-iodophenyl)sulfinylmethyl]benzene
CID 154124087

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid (CID 65477316) is 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid is O=C(O)c1ccc(S(=O)Cc2ccc(I)cc2)o1.
What is the InChIKey of 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid?
The InChIKey is CNIILEQETJHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IO4S/c13-9-3-1-8(2-4-9)7-18(16)11-6-5-10(17-11)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid?
5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid has a molecular weight of 376.17 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid is sourced from PubChem (CID 65477316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).