phenyl 3-amino-3-methylbutane-1-sulfonate

C11H17NO3S — CID 86243860

IUPACphenyl 3-amino-3-methylbutane-1-sulfonate
SMILESCC(C)(N)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C11H17NO3S/c1-11(2,12)8-9-16(13,14)15-10-6-4-3-5-7-10/h3-7H,8-9,12H2,1-2H3
InChIKeyRPIATIZJYPDHBF-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.52
Rot. Bonds5

About phenyl 3-amino-3-methylbutane-1-sulfonate

phenyl 3-amino-3-methylbutane-1-sulfonate (PubChem CID 86243860) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is phenyl 3-amino-3-methylbutane-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-amino-3-methylbutane-1-sulfonate
PubChem CID86243860
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namephenyl 3-amino-3-methylbutane-1-sulfonate
SMILESCC(C)(N)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C11H17NO3S/c1-11(2,12)8-9-16(13,14)15-10-6-4-3-5-7-10/h3-7H,8-9,12H2,1-2H3
InChIKeyRPIATIZJYPDHBF-UHFFFAOYSA-N
XLogP1.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3-amino-3-methylbutane-1-sulfonate 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 phenyl 3-amino-3-methylbutane-1-sulfonate?
The IUPAC name of phenyl 3-amino-3-methylbutane-1-sulfonate (CID 86243860) is phenyl 3-amino-3-methylbutane-1-sulfonate.
What is the SMILES notation for phenyl 3-amino-3-methylbutane-1-sulfonate?
The canonical SMILES for phenyl 3-amino-3-methylbutane-1-sulfonate is CC(C)(N)CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-amino-3-methylbutane-1-sulfonate?
The InChIKey is RPIATIZJYPDHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-11(2,12)8-9-16(13,14)15-10-6-4-3-5-7-10/h3-7H,8-9,12H2,1-2H3.
What are the key properties of phenyl 3-amino-3-methylbutane-1-sulfonate?
phenyl 3-amino-3-methylbutane-1-sulfonate has a molecular weight of 243.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-amino-3-methylbutane-1-sulfonate is sourced from PubChem (CID 86243860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).