3-(4-acetamidophenoxy)sulfonylbenzoate

C15H12NO6S- — CID 2285191

IUPAC3-(4-acetamidophenoxy)sulfonylbenzoate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6S/c1-10(17)16-12-5-7-13(8-6-12)22-23(20,21)14-4-2-3-11(9-14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/p-1
InChIKeyVELJEUWHUAEUKR-UHFFFAOYSA-M
MW334.33 g/mol
LogP0.78
Rot. Bonds5

About 3-(4-acetamidophenoxy)sulfonylbenzoate

3-(4-acetamidophenoxy)sulfonylbenzoate (PubChem CID 2285191) has the molecular formula C15H12NO6S- and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-(4-acetamidophenoxy)sulfonylbenzoate.

Molecular Properties

Compound Name3-(4-acetamidophenoxy)sulfonylbenzoate
PubChem CID2285191
Molecular FormulaC15H12NO6S-
Molecular Weight334.33 g/mol
Exact Mass334.04
IUPAC Name3-(4-acetamidophenoxy)sulfonylbenzoate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6S/c1-10(17)16-12-5-7-13(8-6-12)22-23(20,21)14-4-2-3-11(9-14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/p-1
InChIKeyVELJEUWHUAEUKR-UHFFFAOYSA-M
XLogP0.78
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenoxy)sulfonylbenzoate?
The IUPAC name of 3-(4-acetamidophenoxy)sulfonylbenzoate (CID 2285191) is 3-(4-acetamidophenoxy)sulfonylbenzoate.
What is the SMILES notation for 3-(4-acetamidophenoxy)sulfonylbenzoate?
The canonical SMILES for 3-(4-acetamidophenoxy)sulfonylbenzoate is CC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-acetamidophenoxy)sulfonylbenzoate?
The InChIKey is VELJEUWHUAEUKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO6S/c1-10(17)16-12-5-7-13(8-6-12)22-23(20,21)14-4-2-3-11(9-14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 3-(4-acetamidophenoxy)sulfonylbenzoate?
3-(4-acetamidophenoxy)sulfonylbenzoate has a molecular weight of 334.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenoxy)sulfonylbenzoate is sourced from PubChem (CID 2285191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).