ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde

C22H28N2O9S — CID 175505929

IUPACethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
SMILESCCS(=O)(=O)O.O=Cc1c(O)cccc1OCC1COCCN1C(=O)c1cccnc1CCO
InChIInChI=1S/C20H22N2O6.C2H6O3S/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24;1-2-6(3,4)5/h1-5,7,11,14,23,25H,6,8-10,12-13H2;2H2,1H3,(H,3,4,5)
InChIKeyKRCJUZRYHUFBTA-UHFFFAOYSA-N
MW496.54 g/mol
LogP0.95
Rot. Bonds8

About ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde

ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde (PubChem CID 175505929) has the molecular formula C22H28N2O9S and a molecular weight of 496.54 g/mol. Its IUPAC name is ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Nameethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
PubChem CID175505929
Molecular FormulaC22H28N2O9S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Nameethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
SMILESCCS(=O)(=O)O.O=Cc1c(O)cccc1OCC1COCCN1C(=O)c1cccnc1CCO
InChIInChI=1S/C20H22N2O6.C2H6O3S/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24;1-2-6(3,4)5/h1-5,7,11,14,23,25H,6,8-10,12-13H2;2H2,1H3,(H,3,4,5)
InChIKeyKRCJUZRYHUFBTA-UHFFFAOYSA-N
XLogP0.95
TPSA163.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;sulfuric acid
CID 175505949
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxypropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567615
[2-(2-hydroxyethyl)-3-pyridinyl]-[(3S)-3-[(3-hydroxy-2-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 167530878
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567643
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-hydroxy-6-[[4-[2-(hydroxymethyl)benzoyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567661
2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567658
2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)benzoyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567611
2-[[(3S)-4-(2-formylbenzoyl)morpholin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525169
5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one
CID 166131599
2-[(3S)-3-[(2-formylphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464658

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde (CID 175505929) is ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde is CCS(=O)(=O)O.O=Cc1c(O)cccc1OCC1COCCN1C(=O)c1cccnc1CCO.
What is the InChIKey of ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is KRCJUZRYHUFBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6.C2H6O3S/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24;1-2-6(3,4)5/h1-5,7,11,14,23,25H,6,8-10,12-13H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 496.54 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 175505929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).