methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate

C27H30O8S2 — CID 86607523

IUPACmethyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)S(=O)CCc1ccc(O)cc1
InChIInChI=1S/C27H30O8S2/c1-33-27(29)26(36(30)18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-34-24-11-13-25(14-12-24)35-37(2,31)32/h3-14,26,28H,15-19H2,1-2H3
InChIKeyOEFNTZXUWAVDHH-UHFFFAOYSA-N
MW546.66 g/mol
LogP3.43
Rot. Bonds13

About methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate

methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate (PubChem CID 86607523) has the molecular formula C27H30O8S2 and a molecular weight of 546.66 g/mol. Its IUPAC name is methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
PubChem CID86607523
Molecular FormulaC27H30O8S2
Molecular Weight546.66 g/mol
Exact Mass546.14
IUPAC Namemethyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)S(=O)CCc1ccc(O)cc1
InChIInChI=1S/C27H30O8S2/c1-33-27(29)26(36(30)18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-34-24-11-13-25(14-12-24)35-37(2,31)32/h3-14,26,28H,15-19H2,1-2H3
InChIKeyOEFNTZXUWAVDHH-UHFFFAOYSA-N
XLogP3.43
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 87500760
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 59798411
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
(4-hydroxyphenyl) methanesulfonate
CID 572998
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 54388556
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
CID 87893615

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate (CID 86607523) is methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate is COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)S(=O)CCc1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The InChIKey is OEFNTZXUWAVDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O8S2/c1-33-27(29)26(36(30)18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-34-24-11-13-25(14-12-24)35-37(2,31)32/h3-14,26,28H,15-19H2,1-2H3.
What are the key properties of methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate has a molecular weight of 546.66 g/mol, XLogP of 3.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate is sourced from PubChem (CID 86607523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).