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

C24H21ClO6S2 — CID 90811128

IUPAC2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)Oc1ccc(C(=CCSc2ccc(OCC(=O)O)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C24H21ClO6S2/c1-33(28,29)31-19-9-7-18(8-10-19)21(17-5-3-2-4-6-17)13-14-32-20-11-12-23(22(25)15-20)30-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyLTWOFOLASGXWDY-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.37
Rot. Bonds10

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

2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 90811128) has the molecular formula C24H21ClO6S2 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID90811128
Molecular FormulaC24H21ClO6S2
Molecular Weight505.01 g/mol
Exact Mass504.05
IUPAC Name2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS(=O)(=O)Oc1ccc(C(=CCSc2ccc(OCC(=O)O)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C24H21ClO6S2/c1-33(28,29)31-19-9-7-18(8-10-19)21(17-5-3-2-4-6-17)13-14-32-20-11-12-23(22(25)15-20)30-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyLTWOFOLASGXWDY-UHFFFAOYSA-N
XLogP5.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.37
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-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 10254135
2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575459
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577922
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682
ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
CID 68575677
2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575711
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375
2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575587
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575673

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 90811128) is 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is CS(=O)(=O)Oc1ccc(C(=CCSc2ccc(OCC(=O)O)c(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is LTWOFOLASGXWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO6S2/c1-33(28,29)31-19-9-7-18(8-10-19)21(17-5-3-2-4-6-17)13-14-32-20-11-12-23(22(25)15-20)30-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27).
What are the key properties of 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 505.01 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 90811128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).