4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid

C13H19NO4S — CID 54106599

IUPAC4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid
SMILESCC(C)C(C)(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-9(2)13(3,4)12(15)14-10-5-7-11(8-6-10)19(16,17)18/h5-9H,1-4H3,(H,14,15)(H,16,17,18)
InChIKeyPDRWTVHMOSVOKF-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.55
Rot. Bonds4

About 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid

4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid (PubChem CID 54106599) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid
PubChem CID54106599
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid
SMILESCC(C)C(C)(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-9(2)13(3,4)12(15)14-10-5-7-11(8-6-10)19(16,17)18/h5-9H,1-4H3,(H,14,15)(H,16,17,18)
InChIKeyPDRWTVHMOSVOKF-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.55
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 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid?
The IUPAC name of 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid (CID 54106599) is 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid?
The canonical SMILES for 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid is CC(C)C(C)(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid?
The InChIKey is PDRWTVHMOSVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)13(3,4)12(15)14-10-5-7-11(8-6-10)19(16,17)18/h5-9H,1-4H3,(H,14,15)(H,16,17,18).
What are the key properties of 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid?
4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid has a molecular weight of 285.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid is sourced from PubChem (CID 54106599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).