2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid

C22H26FNO7S — CID 87861355

IUPAC2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid
SMILESCc1cccc(-c2c(F)cccc2[C@H](OCCOS(C)(=O)=O)C2CN(C(=O)O)CCO2)c1
InChIInChI=1S/C22H26FNO7S/c1-15-5-3-6-16(13-15)20-17(7-4-8-18(20)23)21(30-11-12-31-32(2,27)28)19-14-24(22(25)26)9-10-29-19/h3-8,13,19,21H,9-12,14H2,1-2H3,(H,25,26)/t19?,21-/m0/s1
InChIKeyMTIJXFFXRLSHRZ-QWAKEFERSA-N
MW467.52 g/mol
LogP3.21
Rot. Bonds8

About 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid

2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid (PubChem CID 87861355) has the molecular formula C22H26FNO7S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid
PubChem CID87861355
Molecular FormulaC22H26FNO7S
Molecular Weight467.52 g/mol
Exact Mass467.14
IUPAC Name2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid
SMILESCc1cccc(-c2c(F)cccc2[C@H](OCCOS(C)(=O)=O)C2CN(C(=O)O)CCO2)c1
InChIInChI=1S/C22H26FNO7S/c1-15-5-3-6-16(13-15)20-17(7-4-8-18(20)23)21(30-11-12-31-32(2,27)28)19-14-24(22(25)26)9-10-29-19/h3-8,13,19,21H,9-12,14H2,1-2H3,(H,25,26)/t19?,21-/m0/s1
InChIKeyMTIJXFFXRLSHRZ-QWAKEFERSA-N
XLogP3.21
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid (CID 87861355) is 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid is Cc1cccc(-c2c(F)cccc2[C@H](OCCOS(C)(=O)=O)C2CN(C(=O)O)CCO2)c1.
What is the InChIKey of 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid?
The InChIKey is MTIJXFFXRLSHRZ-QWAKEFERSA-N. The full InChI is InChI=1S/C22H26FNO7S/c1-15-5-3-6-16(13-15)20-17(7-4-8-18(20)23)21(30-11-12-31-32(2,27)28)19-14-24(22(25)26)9-10-29-19/h3-8,13,19,21H,9-12,14H2,1-2H3,(H,25,26)/t19?,21-/m0/s1.
What are the key properties of 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid?
2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 87861355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).