2-acetamido-2-phenylpropane-1-sulfonic acid

C11H15NO4S — CID 14008324

IUPAC2-acetamido-2-phenylpropane-1-sulfonic acid
SMILESCC(=O)NC(C)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-9(13)12-11(2,8-17(14,15)16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyTUYRVBGJQBQQLQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.93
Rot. Bonds4

About 2-acetamido-2-phenylpropane-1-sulfonic acid

2-acetamido-2-phenylpropane-1-sulfonic acid (PubChem CID 14008324) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-acetamido-2-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-acetamido-2-phenylpropane-1-sulfonic acid
PubChem CID14008324
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-acetamido-2-phenylpropane-1-sulfonic acid
SMILESCC(=O)NC(C)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-9(13)12-11(2,8-17(14,15)16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyTUYRVBGJQBQQLQ-UHFFFAOYSA-N
XLogP0.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-acetamido-2-phenylpropane-1-sulfonic acid?
The IUPAC name of 2-acetamido-2-phenylpropane-1-sulfonic acid (CID 14008324) is 2-acetamido-2-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 2-acetamido-2-phenylpropane-1-sulfonic acid?
The canonical SMILES for 2-acetamido-2-phenylpropane-1-sulfonic acid is CC(=O)NC(C)(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-acetamido-2-phenylpropane-1-sulfonic acid?
The InChIKey is TUYRVBGJQBQQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-9(13)12-11(2,8-17(14,15)16)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-acetamido-2-phenylpropane-1-sulfonic acid?
2-acetamido-2-phenylpropane-1-sulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 14008324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).