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

C22H26F2O6S — CID 86638766

IUPACethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate
SMILESCCOC(=O)CC(CC)c1cc(F)c(F)c([C@H](O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H26F2O6S/c1-4-15(12-21(26)29-5-2)16-10-18(22(24)19(23)11-16)20(25)13-30-31(27,28)17-8-6-14(3)7-9-17/h6-11,15,20,25H,4-5,12-13H2,1-3H3/t15?,20-/m1/s1
InChIKeyGLFVIZDAKUVRQI-YQYDADCPSA-N
MW456.51 g/mol
LogP4.16
Rot. Bonds10

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

ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate (PubChem CID 86638766) has the molecular formula C22H26F2O6S and a molecular weight of 456.51 g/mol. Its IUPAC name is ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate
PubChem CID86638766
Molecular FormulaC22H26F2O6S
Molecular Weight456.51 g/mol
Exact Mass456.14
IUPAC Nameethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate
SMILESCCOC(=O)CC(CC)c1cc(F)c(F)c([C@H](O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H26F2O6S/c1-4-15(12-21(26)29-5-2)16-10-18(22(24)19(23)11-16)20(25)13-30-31(27,28)17-8-6-14(3)7-9-17/h6-11,15,20,25H,4-5,12-13H2,1-3H3/t15?,20-/m1/s1
InChIKeyGLFVIZDAKUVRQI-YQYDADCPSA-N
XLogP4.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.16
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]pentanoate?
The IUPAC name of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate (CID 86638766) is ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate?
The canonical SMILES for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate is CCOC(=O)CC(CC)c1cc(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]pentanoate?
The InChIKey is GLFVIZDAKUVRQI-YQYDADCPSA-N. The full InChI is InChI=1S/C22H26F2O6S/c1-4-15(12-21(26)29-5-2)16-10-18(22(24)19(23)11-16)20(25)13-30-31(27,28)17-8-6-14(3)7-9-17/h6-11,15,20,25H,4-5,12-13H2,1-3H3/t15?,20-/m1/s1.
What are the key properties of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate?
ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]phenyl]pentanoate has a molecular weight of 456.51 g/mol, XLogP of 4.16, 10 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]pentanoate is sourced from PubChem (CID 86638766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).