4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid

C10H12O5S — CID 156579832

IUPAC4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid
SMILESCCOC(=O)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-2-15-10(11)7-8-3-5-9(6-4-8)16(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyBAVKGTNCJJTOLV-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.04
Rot. Bonds4

About 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid

4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid (PubChem CID 156579832) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid
PubChem CID156579832
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid
SMILESCCOC(=O)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-2-15-10(11)7-8-3-5-9(6-4-8)16(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyBAVKGTNCJJTOLV-UHFFFAOYSA-N
XLogP1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid (CID 156579832) is 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid is CCOC(=O)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid?
The InChIKey is BAVKGTNCJJTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-2-15-10(11)7-8-3-5-9(6-4-8)16(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14).
What are the key properties of 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid?
4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)benzenesulfonic acid is sourced from PubChem (CID 156579832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).