3-acetamido-4-ethoxybenzenesulfonic acid

C10H13NO5S — CID 82483875

IUPAC3-acetamido-4-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)cc1NC(C)=O
InChIInChI=1S/C10H13NO5S/c1-3-16-10-5-4-8(17(13,14)15)6-9(10)11-7(2)12/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyYGYLUVHSPUVEAR-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.29
Rot. Bonds4

About 3-acetamido-4-ethoxybenzenesulfonic acid

3-acetamido-4-ethoxybenzenesulfonic acid (PubChem CID 82483875) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-acetamido-4-ethoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-acetamido-4-ethoxybenzenesulfonic acid
PubChem CID82483875
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-acetamido-4-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)cc1NC(C)=O
InChIInChI=1S/C10H13NO5S/c1-3-16-10-5-4-8(17(13,14)15)6-9(10)11-7(2)12/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyYGYLUVHSPUVEAR-UHFFFAOYSA-N
XLogP1.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
N-[2-ethoxy-5-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 7368615
N-[2-ethoxy-5-(hydroxymethyl)phenyl]acetamide
CID 82470650
N-[2-ethoxy-5-(2-oxopropyl)phenyl]acetamide
CID 96673990
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
4-ethoxy-3-(pyrrolidine-1-carbonylamino)benzenesulfonyl chloride
CID 2758788
N-[2-ethoxy-5-[2-(methanesulfonamido)ethyl]phenyl]acetamide
CID 110790279
N-[2-ethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 6458754
2-(3-acetamido-4-ethoxyphenyl)acetamide
CID 96674142
3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 98463977
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-(methylamino)acetamide
CID 119683526

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-ethoxybenzenesulfonic acid?
The IUPAC name of 3-acetamido-4-ethoxybenzenesulfonic acid (CID 82483875) is 3-acetamido-4-ethoxybenzenesulfonic acid.
What is the SMILES notation for 3-acetamido-4-ethoxybenzenesulfonic acid?
The canonical SMILES for 3-acetamido-4-ethoxybenzenesulfonic acid is CCOc1ccc(S(=O)(=O)O)cc1NC(C)=O.
What is the InChIKey of 3-acetamido-4-ethoxybenzenesulfonic acid?
The InChIKey is YGYLUVHSPUVEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-16-10-5-4-8(17(13,14)15)6-9(10)11-7(2)12/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 3-acetamido-4-ethoxybenzenesulfonic acid?
3-acetamido-4-ethoxybenzenesulfonic acid has a molecular weight of 259.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-ethoxybenzenesulfonic acid is sourced from PubChem (CID 82483875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).