prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate

C29H32O7S2 — CID 87500760

IUPACprop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
SMILESC=CCOC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1
InChIInChI=1S/C29H32O7S2/c1-3-18-35-29(31)28(37-20-17-23-8-10-25(30)11-9-23)21-24-6-4-22(5-7-24)16-19-34-26-12-14-27(15-13-26)36-38(2,32)33/h3-15,28,30H,1,16-21H2,2H3
InChIKeyPFNVZLWOOYERKZ-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.97
Rot. Bonds15

About prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate

prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate (PubChem CID 87500760) has the molecular formula C29H32O7S2 and a molecular weight of 556.70 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
PubChem CID87500760
Molecular FormulaC29H32O7S2
Molecular Weight556.70 g/mol
Exact Mass556.16
IUPAC Nameprop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
SMILESC=CCOC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1
InChIInChI=1S/C29H32O7S2/c1-3-18-35-29(31)28(37-20-17-23-8-10-25(30)11-9-23)21-24-6-4-22(5-7-24)16-19-34-26-12-14-27(15-13-26)36-38(2,32)33/h3-15,28,30H,1,16-21H2,2H3
InChIKeyPFNVZLWOOYERKZ-UHFFFAOYSA-N
XLogP4.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 59798411
2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
CID 143243275
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25094683
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
CID 154176759
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
(4-hydroxyphenyl) methanesulfonate
CID 572998

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The IUPAC name of prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate (CID 87500760) is prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate.
What is the SMILES notation for prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The canonical SMILES for prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate is C=CCOC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1.
What is the InChIKey of prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The InChIKey is PFNVZLWOOYERKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O7S2/c1-3-18-35-29(31)28(37-20-17-23-8-10-25(30)11-9-23)21-24-6-4-22(5-7-24)16-19-34-26-12-14-27(15-13-26)36-38(2,32)33/h3-15,28,30H,1,16-21H2,2H3.
What are the key properties of prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate has a molecular weight of 556.70 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate is sourced from PubChem (CID 87500760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).