[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate

C25H27NO5S — CID 87367788

IUPAC[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2CCO[C@H](c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2)cc1
InChIInChI=1S/C25H27NO5S/c1-19-3-13-24(14-4-19)32(27,28)31-23-11-7-21(8-12-23)25-18-26(15-16-30-25)17-20-5-9-22(29-2)10-6-20/h3-14,25H,15-18H2,1-2H3/t25-/m0/s1
InChIKeyXAOFHNGNMHVJBG-VWLOTQADSA-N
MW453.56 g/mol
LogP4.34
Rot. Bonds7

About [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87367788) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID87367788
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2CCO[C@H](c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2)cc1
InChIInChI=1S/C25H27NO5S/c1-19-3-13-24(14-4-19)32(27,28)31-23-11-7-21(8-12-23)25-18-26(15-16-30-25)17-20-5-9-22(29-2)10-6-20/h3-14,25H,15-18H2,1-2H3/t25-/m0/s1
InChIKeyXAOFHNGNMHVJBG-VWLOTQADSA-N
XLogP4.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367870
(2R)-2-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 67351459
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
(2S)-4-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352433
4-[2-(4-methoxyphenyl)ethylsulfonyl]-2-(4-methylphenyl)morpholine
CID 121134912
phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87366835
4-(4-ethylphenyl)sulfonyl-2-(4-methoxyphenyl)morpholine
CID 110327245
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
4-benzyl-7-(4-methoxyphenyl)-1,4-oxazepane
CID 155814589
methyl 2-[4-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]phenoxy]acetate
CID 56878101
4-[(4-methoxyphenyl)methyl]-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine
CID 131673621

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate (CID 87367788) is [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate is COc1ccc(CN2CCO[C@H](c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2)cc1.
What is the InChIKey of [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is XAOFHNGNMHVJBG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-19-3-13-24(14-4-19)32(27,28)31-23-11-7-21(8-12-23)25-18-26(15-16-30-25)17-20-5-9-22(29-2)10-6-20/h3-14,25H,15-18H2,1-2H3/t25-/m0/s1.
What are the key properties of [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 453.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87367788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).