(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate

C20H29NO7S — CID 88922222

IUPAC(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate
SMILESCCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O.O
InChIInChI=1S/C19H23NO3.CH4O3S.H2O/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4;/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4);1H2/t18-,19-;;/m0../s1
InChIKeySZPHEVAYLIVGRC-JYRWABTFSA-N
MW427.52 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate

(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate (PubChem CID 88922222) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate
PubChem CID88922222
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate
SMILESCCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O.O
InChIInChI=1S/C19H23NO3.CH4O3S.H2O/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4;/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4);1H2/t18-,19-;;/m0../s1
InChIKeySZPHEVAYLIVGRC-JYRWABTFSA-N
XLogP1.87
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;hydrochloride
CID 46178247
CID 159030604
CID 159030604
2-[(2-ethoxyphenoxy)methyl]morpholine;(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
CID 174902132
2-[(2-ethoxyphenoxy)-(4-methylphenyl)methyl]morpholine
CID 74337094
(2S)-2-[(2-ethoxy-5-fluorophenoxy)-phenylmethyl]morpholine
CID 59166814
2-[(2-ethoxyphenoxy)-(4-methoxyphenyl)methyl]morpholine
CID 10066040
3-ethoxy-4-[(S)-[(2S)-morpholin-2-yl]-phenylmethoxy]phenol;formic acid
CID 76974552
2-[(2-ethoxyphenoxy)-[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 23458462
(2R)-2-[(2-ethoxyphenoxy)-pyridin-3-ylmethyl]morpholine
CID 59166891
2-[(2-ethoxyphenoxy)-(3-fluorophenyl)methyl]morpholine
CID 11530042
(2S)-2-[(R)-(4-chloro-2-ethoxyphenoxy)-phenylmethyl]morpholine
CID 68597009
2-[(2-ethoxyphenoxy)-pyridin-3-ylmethyl]morpholine
CID 11616643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate?
The IUPAC name of (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate (CID 88922222) is (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate.
What is the SMILES notation for (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate?
The canonical SMILES for (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate is CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O.O.
What is the InChIKey of (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate?
The InChIKey is SZPHEVAYLIVGRC-JYRWABTFSA-N. The full InChI is InChI=1S/C19H23NO3.CH4O3S.H2O/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4;/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4);1H2/t18-,19-;;/m0../s1.
What are the key properties of (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate?
(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate has a molecular weight of 427.52 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid;hydrate is sourced from PubChem (CID 88922222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).