2-oxopentyl 4-aminobenzenesulfonate

C11H15NO4S — CID 13313586

IUPAC2-oxopentyl 4-aminobenzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4S/c1-2-3-10(13)8-16-17(14,15)11-6-4-9(12)5-7-11/h4-7H,2-3,8,12H2,1H3
InChIKeyBXSPPYQAUSWWNK-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.34
Rot. Bonds6

About 2-oxopentyl 4-aminobenzenesulfonate

2-oxopentyl 4-aminobenzenesulfonate (PubChem CID 13313586) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-oxopentyl 4-aminobenzenesulfonate.

Molecular Properties

Compound Name2-oxopentyl 4-aminobenzenesulfonate
PubChem CID13313586
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-oxopentyl 4-aminobenzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4S/c1-2-3-10(13)8-16-17(14,15)11-6-4-9(12)5-7-11/h4-7H,2-3,8,12H2,1H3
InChIKeyBXSPPYQAUSWWNK-UHFFFAOYSA-N
XLogP1.34
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxopentyl 4-aminobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxopentyl 4-aminobenzenesulfonate?
The IUPAC name of 2-oxopentyl 4-aminobenzenesulfonate (CID 13313586) is 2-oxopentyl 4-aminobenzenesulfonate.
What is the SMILES notation for 2-oxopentyl 4-aminobenzenesulfonate?
The canonical SMILES for 2-oxopentyl 4-aminobenzenesulfonate is CCCC(=O)COS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2-oxopentyl 4-aminobenzenesulfonate?
The InChIKey is BXSPPYQAUSWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-3-10(13)8-16-17(14,15)11-6-4-9(12)5-7-11/h4-7H,2-3,8,12H2,1H3.
What are the key properties of 2-oxopentyl 4-aminobenzenesulfonate?
2-oxopentyl 4-aminobenzenesulfonate has a molecular weight of 257.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentyl 4-aminobenzenesulfonate is sourced from PubChem (CID 13313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).