ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate

C20H22F2O6S — CID 86638765

IUPACethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(F)c([C@H](O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H22F2O6S/c1-3-27-19(24)9-6-14-10-16(20(22)17(21)11-14)18(23)12-28-29(25,26)15-7-4-13(2)5-8-15/h4-5,7-8,10-11,18,23H,3,6,9,12H2,1-2H3/t18-/m1/s1
InChIKeyPZUPPTNRVSWLFH-GOSISDBHSA-N
MW428.45 g/mol
LogP3.21
Rot. Bonds9

About ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate

ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate (PubChem CID 86638765) has the molecular formula C20H22F2O6S and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate
PubChem CID86638765
Molecular FormulaC20H22F2O6S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Nameethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(F)c([C@H](O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H22F2O6S/c1-3-27-19(24)9-6-14-10-16(20(22)17(21)11-14)18(23)12-28-29(25,26)15-7-4-13(2)5-8-15/h4-5,7-8,10-11,18,23H,3,6,9,12H2,1-2H3/t18-/m1/s1
InChIKeyPZUPPTNRVSWLFH-GOSISDBHSA-N
XLogP3.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate (CID 86638765) is ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(F)c([C@H](O)COS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate?
The InChIKey is PZUPPTNRVSWLFH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22F2O6S/c1-3-27-19(24)9-6-14-10-16(20(22)17(21)11-14)18(23)12-28-29(25,26)15-7-4-13(2)5-8-15/h4-5,7-8,10-11,18,23H,3,6,9,12H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate?
ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate has a molecular weight of 428.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate is sourced from PubChem (CID 86638765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).