[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate

C49H48N2O13S2 — CID 87700214

IUPAC[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate
SMILESCOc1ccc(CN2C[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)OCC2=O)c(OC)c1.COc1ccc(CN2C[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C25H25NO7S.C24H23NO6S/c1-30-19-13-12-18(23(14-19)31-2)15-26-16-24(32-17-25(26)27)21-10-6-7-11-22(21)33-34(28,29)20-8-4-3-5-9-20;1-29-19-13-11-18(12-14-19)15-25-16-23(30-17-24(25)26)21-9-5-6-10-22(21)31-32(27,28)20-7-3-2-4-8-20/h3-14,24H,15-17H2,1-2H3;2-14,23H,15-17H2,1H3/t24-;23-/m00/s1
InChIKeyALZOXMPJJKZQEH-MQBFFKNVSA-N
MW937.06 g/mol
LogP7.13
Rot. Bonds15

About [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate

[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate (PubChem CID 87700214) has the molecular formula C49H48N2O13S2 and a molecular weight of 937.06 g/mol. Its IUPAC name is [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate
PubChem CID87700214
Molecular FormulaC49H48N2O13S2
Molecular Weight937.06 g/mol
Exact Mass936.26
IUPAC Name[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate
SMILESCOc1ccc(CN2C[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)OCC2=O)c(OC)c1.COc1ccc(CN2C[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C25H25NO7S.C24H23NO6S/c1-30-19-13-12-18(23(14-19)31-2)15-26-16-24(32-17-25(26)27)21-10-6-7-11-22(21)33-34(28,29)20-8-4-3-5-9-20;1-29-19-13-11-18(12-14-19)15-25-16-23(30-17-24(25)26)21-9-5-6-10-22(21)31-32(27,28)20-7-3-2-4-8-20/h3-14,24H,15-17H2,1-2H3;2-14,23H,15-17H2,1H3/t24-;23-/m00/s1
InChIKeyALZOXMPJJKZQEH-MQBFFKNVSA-N
XLogP7.13
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.06
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate (CID 87700214) is [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate is COc1ccc(CN2C[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)OCC2=O)c(OC)c1.COc1ccc(CN2C[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)OCC2=O)cc1.
What is the InChIKey of [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate?
The InChIKey is ALZOXMPJJKZQEH-MQBFFKNVSA-N. The full InChI is InChI=1S/C25H25NO7S.C24H23NO6S/c1-30-19-13-12-18(23(14-19)31-2)15-26-16-24(32-17-25(26)27)21-10-6-7-11-22(21)33-34(28,29)20-8-4-3-5-9-20;1-29-19-13-11-18(12-14-19)15-25-16-23(30-17-24(25)26)21-9-5-6-10-22(21)31-32(27,28)20-7-3-2-4-8-20/h3-14,24H,15-17H2,1-2H3;2-14,23H,15-17H2,1H3/t24-;23-/m00/s1.
What are the key properties of [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate?
[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate has a molecular weight of 937.06 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 87700214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).