2-(3-aminophenyl)sulfonylethyl acetate

C10H13NO4S — CID 18349459

IUPAC2-(3-aminophenyl)sulfonylethyl acetate
SMILESCC(=O)OCCS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C10H13NO4S/c1-8(12)15-5-6-16(13,14)10-4-2-3-9(11)7-10/h2-4,7H,5-6,11H2,1H3
InChIKeyJEYBZICJGDCJGW-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.61
Rot. Bonds4

About 2-(3-aminophenyl)sulfonylethyl acetate

2-(3-aminophenyl)sulfonylethyl acetate (PubChem CID 18349459) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfonylethyl acetate.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfonylethyl acetate
PubChem CID18349459
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(3-aminophenyl)sulfonylethyl acetate
SMILESCC(=O)OCCS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C10H13NO4S/c1-8(12)15-5-6-16(13,14)10-4-2-3-9(11)7-10/h2-4,7H,5-6,11H2,1H3
InChIKeyJEYBZICJGDCJGW-UHFFFAOYSA-N
XLogP0.61
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfonylethyl acetate?
The IUPAC name of 2-(3-aminophenyl)sulfonylethyl acetate (CID 18349459) is 2-(3-aminophenyl)sulfonylethyl acetate.
What is the SMILES notation for 2-(3-aminophenyl)sulfonylethyl acetate?
The canonical SMILES for 2-(3-aminophenyl)sulfonylethyl acetate is CC(=O)OCCS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfonylethyl acetate?
The InChIKey is JEYBZICJGDCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8(12)15-5-6-16(13,14)10-4-2-3-9(11)7-10/h2-4,7H,5-6,11H2,1H3.
What are the key properties of 2-(3-aminophenyl)sulfonylethyl acetate?
2-(3-aminophenyl)sulfonylethyl acetate has a molecular weight of 243.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfonylethyl acetate is sourced from PubChem (CID 18349459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).