[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde

C23H22O7S — CID 172780385

IUPAC[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
SMILESO=Cc1cccc(O)c1.O=Cc1cccc(OCCc2ccc(CS(=O)(=O)O)cc2)c1
InChIInChI=1S/C16H16O5S.C7H6O2/c17-11-15-2-1-3-16(10-15)21-9-8-13-4-6-14(7-5-13)12-22(18,19)20;8-5-6-2-1-3-7(9)4-6/h1-7,10-11H,8-9,12H2,(H,18,19,20);1-5,9H
InChIKeyOEFCODYREKKEQO-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.71
Rot. Bonds8

About [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde

[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde (PubChem CID 172780385) has the molecular formula C23H22O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde.

Molecular Properties

Compound Name[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
PubChem CID172780385
Molecular FormulaC23H22O7S
Molecular Weight442.49 g/mol
Exact Mass442.11
IUPAC Name[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
SMILESO=Cc1cccc(O)c1.O=Cc1cccc(OCCc2ccc(CS(=O)(=O)O)cc2)c1
InChIInChI=1S/C16H16O5S.C7H6O2/c17-11-15-2-1-3-16(10-15)21-9-8-13-4-6-14(7-5-13)12-22(18,19)20;8-5-6-2-1-3-7(9)4-6/h1-7,10-11H,8-9,12H2,(H,18,19,20);1-5,9H
InChIKeyOEFCODYREKKEQO-UHFFFAOYSA-N
XLogP3.71
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[2-(4-nitrophenyl)ethoxy]benzaldehyde
CID 43520034
1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
CID 158545964
3-(3-oxopropoxy)benzaldehyde
CID 63040628
[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate
CID 18761819
3-(2-thiophen-2-ylethoxy)benzaldehyde
CID 63775498
3-butoxybenzaldehyde;ethane
CID 91380350
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde?
The IUPAC name of [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde (CID 172780385) is [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde.
What is the SMILES notation for [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde?
The canonical SMILES for [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde is O=Cc1cccc(O)c1.O=Cc1cccc(OCCc2ccc(CS(=O)(=O)O)cc2)c1.
What is the InChIKey of [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde?
The InChIKey is OEFCODYREKKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S.C7H6O2/c17-11-15-2-1-3-16(10-15)21-9-8-13-4-6-14(7-5-13)12-22(18,19)20;8-5-6-2-1-3-7(9)4-6/h1-7,10-11H,8-9,12H2,(H,18,19,20);1-5,9H.
What are the key properties of [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde?
[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde has a molecular weight of 442.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde is sourced from PubChem (CID 172780385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).