4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol

C16H18O6S — CID 91804797

IUPAC4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol
SMILESCCOCC(O)Oc1ccccc1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H18O6S/c1-2-21-11-16(18)22-14-5-3-4-6-15(14)23(19,20)13-9-7-12(17)8-10-13/h3-10,16-18H,2,11H2,1H3
InChIKeyKXEGVLRSLOHBRZ-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.96
Rot. Bonds7

About 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol

4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol (PubChem CID 91804797) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol
PubChem CID91804797
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol
SMILESCCOCC(O)Oc1ccccc1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H18O6S/c1-2-21-11-16(18)22-14-5-3-4-6-15(14)23(19,20)13-9-7-12(17)8-10-13/h3-10,16-18H,2,11H2,1H3
InChIKeyKXEGVLRSLOHBRZ-UHFFFAOYSA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol?
The IUPAC name of 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol (CID 91804797) is 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol.
What is the SMILES notation for 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol?
The canonical SMILES for 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol is CCOCC(O)Oc1ccccc1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol?
The InChIKey is KXEGVLRSLOHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S/c1-2-21-11-16(18)22-14-5-3-4-6-15(14)23(19,20)13-9-7-12(17)8-10-13/h3-10,16-18H,2,11H2,1H3.
What are the key properties of 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol?
4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol has a molecular weight of 338.38 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol is sourced from PubChem (CID 91804797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).