2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

C24H21IO6S2 — CID 91028088

IUPAC2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)Oc1ccc(C(=CCSc2ccc(OCC(=O)O)cc2I)c2ccccc2)cc1
InChIInChI=1S/C24H21IO6S2/c1-33(28,29)31-19-9-7-18(8-10-19)21(17-5-3-2-4-6-17)13-14-32-23-12-11-20(15-22(23)25)30-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyCQWSMTJYRFCPIF-UHFFFAOYSA-N
MW596.46 g/mol
LogP5.32
Rot. Bonds10

About 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 91028088) has the molecular formula C24H21IO6S2 and a molecular weight of 596.46 g/mol. Its IUPAC name is 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID91028088
Molecular FormulaC24H21IO6S2
Molecular Weight596.46 g/mol
Exact Mass595.98
IUPAC Name2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)Oc1ccc(C(=CCSc2ccc(OCC(=O)O)cc2I)c2ccccc2)cc1
InChIInChI=1S/C24H21IO6S2/c1-33(28,29)31-19-9-7-18(8-10-19)21(17-5-3-2-4-6-17)13-14-32-23-12-11-20(15-22(23)25)30-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyCQWSMTJYRFCPIF-UHFFFAOYSA-N
XLogP5.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575932
2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577754
2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 10254135
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575537
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682
2-[3-iodo-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575854
2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 90811128
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375
2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575696
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 91028088) is 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is CS(=O)(=O)Oc1ccc(C(=CCSc2ccc(OCC(=O)O)cc2I)c2ccccc2)cc1.
What is the InChIKey of 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is CQWSMTJYRFCPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IO6S2/c1-33(28,29)31-19-9-7-18(8-10-19)21(17-5-3-2-4-6-17)13-14-32-23-12-11-20(15-22(23)25)30-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27).
What are the key properties of 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 596.46 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 91028088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).