2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid

C27H27FO7S2 — CID 25094683

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(CC(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27FO7S2/c1-37(32,33)35-24-12-8-21(9-13-24)17-26(29)34-18-22-4-2-20(3-5-22)16-25(27(30)31)36-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31)
InChIKeyRKRXDGXSKQZDSI-UHFFFAOYSA-N
MW546.64 g/mol
LogP4.42
Rot. Bonds13

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid (PubChem CID 25094683) has the molecular formula C27H27FO7S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
PubChem CID25094683
Molecular FormulaC27H27FO7S2
Molecular Weight546.64 g/mol
Exact Mass546.12
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
SMILESCS(=O)(=O)Oc1ccc(CC(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27FO7S2/c1-37(32,33)35-24-12-8-21(9-13-24)17-26(29)34-18-22-4-2-20(3-5-22)16-25(27(30)31)36-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31)
InChIKeyRKRXDGXSKQZDSI-UHFFFAOYSA-N
XLogP4.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[2-[(4-methylsulfanyloxyphenyl)methoxy]-2-oxoethyl]phenyl]propanoic acid
CID 145470513
prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 87500760
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 59798411
S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
CID 143243275
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
CID 154176759
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid (CID 25094683) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid is CS(=O)(=O)Oc1ccc(CC(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is RKRXDGXSKQZDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO7S2/c1-37(32,33)35-24-12-8-21(9-13-24)17-26(29)34-18-22-4-2-20(3-5-22)16-25(27(30)31)36-15-14-19-6-10-23(28)11-7-19/h2-13,25H,14-18H2,1H3,(H,30,31).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 546.64 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 25094683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).