[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate

C16H15O5S- — CID 18761819

IUPAC[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate
SMILESO=Cc1ccc(OCCc2ccc(CS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C16H16O5S/c17-11-14-5-7-16(8-6-14)21-10-9-13-1-3-15(4-2-13)12-22(18,19)20/h1-8,11H,9-10,12H2,(H,18,19,20)/p-1
InChIKeyOCDJKIRQLUHWNA-UHFFFAOYSA-M
MW319.36 g/mol
LogP2.17
Rot. Bonds7

About [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate

[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate (PubChem CID 18761819) has the molecular formula C16H15O5S- and a molecular weight of 319.36 g/mol. Its IUPAC name is [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate
PubChem CID18761819
Molecular FormulaC16H15O5S-
Molecular Weight319.36 g/mol
Exact Mass319.06
IUPAC Name[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate
SMILESO=Cc1ccc(OCCc2ccc(CS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C16H16O5S/c17-11-14-5-7-16(8-6-14)21-10-9-13-1-3-15(4-2-13)12-22(18,19)20/h1-8,11H,9-10,12H2,(H,18,19,20)/p-1
InChIKeyOCDJKIRQLUHWNA-UHFFFAOYSA-M
XLogP2.17
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate?
The IUPAC name of [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate (CID 18761819) is [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate.
What is the SMILES notation for [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate?
The canonical SMILES for [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate is O=Cc1ccc(OCCc2ccc(CS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate?
The InChIKey is OCDJKIRQLUHWNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O5S/c17-11-14-5-7-16(8-6-14)21-10-9-13-1-3-15(4-2-13)12-22(18,19)20/h1-8,11H,9-10,12H2,(H,18,19,20)/p-1.
What are the key properties of [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate?
[4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate has a molecular weight of 319.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-formylphenoxy)ethyl]phenyl]methanesulfonate is sourced from PubChem (CID 18761819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).