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

C24H22O6S2 — CID 10254135

IUPAC2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)Oc1ccc(/C(=C/CSc2ccc(OCC(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H22O6S2/c1-32(27,28)30-21-9-7-19(8-10-21)23(18-5-3-2-4-6-18)15-16-31-22-13-11-20(12-14-22)29-17-24(25)26/h2-15H,16-17H2,1H3,(H,25,26)/b23-15+
InChIKeyZFGHYEVSAKQVKN-HZHRSRAPSA-N
MW470.57 g/mol
LogP4.71
Rot. Bonds10

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

2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10254135) has the molecular formula C24H22O6S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10254135
Molecular FormulaC24H22O6S2
Molecular Weight470.57 g/mol
Exact Mass470.09
IUPAC Name2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)Oc1ccc(/C(=C/CSc2ccc(OCC(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H22O6S2/c1-32(27,28)30-21-9-7-19(8-10-21)23(18-5-3-2-4-6-18)15-16-31-22-13-11-20(12-14-22)29-17-24(25)26/h2-15H,16-17H2,1H3,(H,25,26)/b23-15+
InChIKeyZFGHYEVSAKQVKN-HZHRSRAPSA-N
XLogP4.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 90811128
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088
2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10388736
2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10457266
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682
2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10324534
2-[4-[(Z)-3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575932
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575459
2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575711
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 10254135) is 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is CS(=O)(=O)Oc1ccc(/C(=C/CSc2ccc(OCC(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is ZFGHYEVSAKQVKN-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H22O6S2/c1-32(27,28)30-21-9-7-19(8-10-21)23(18-5-3-2-4-6-18)15-16-31-22-13-11-20(12-14-22)29-17-24(25)26/h2-15H,16-17H2,1H3,(H,25,26)/b23-15+.
What are the key properties of 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10254135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).