[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate

C18H21NO4S — CID 87367459

IUPAC[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate
SMILESCCN1CCO[C@H](c2ccccc2OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H21NO4S/c1-2-19-12-13-22-18(14-19)16-10-6-7-11-17(16)23-24(20,21)15-8-4-3-5-9-15/h3-11,18H,2,12-14H2,1H3/t18-/m0/s1
InChIKeySHFNGYDTULYRQO-SFHVURJKSA-N
MW347.44 g/mol
LogP2.85
Rot. Bonds5

About [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate

[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate (PubChem CID 87367459) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate
PubChem CID87367459
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate
SMILESCCN1CCO[C@H](c2ccccc2OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H21NO4S/c1-2-19-12-13-22-18(14-19)16-10-6-7-11-17(16)23-24(20,21)15-8-4-3-5-9-15/h3-11,18H,2,12-14H2,1H3/t18-/m0/s1
InChIKeySHFNGYDTULYRQO-SFHVURJKSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate (CID 87367459) is [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate is CCN1CCO[C@H](c2ccccc2OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate?
The InChIKey is SHFNGYDTULYRQO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-19-12-13-22-18(14-19)16-10-6-7-11-17(16)23-24(20,21)15-8-4-3-5-9-15/h3-11,18H,2,12-14H2,1H3/t18-/m0/s1.
What are the key properties of [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate?
[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate has a molecular weight of 347.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 87367459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).