3-amino-4-propan-2-ylbenzenesulfonic acid

C9H13NO3S — CID 139685874

IUPAC3-amino-4-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C9H13NO3S/c1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h3-6H,10H2,1-2H3,(H,11,12,13)
InChIKeyXNKQBTBDXXOTCA-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.64
Rot. Bonds2

About 3-amino-4-propan-2-ylbenzenesulfonic acid

3-amino-4-propan-2-ylbenzenesulfonic acid (PubChem CID 139685874) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-amino-4-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-propan-2-ylbenzenesulfonic acid
PubChem CID139685874
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-amino-4-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C9H13NO3S/c1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h3-6H,10H2,1-2H3,(H,11,12,13)
InChIKeyXNKQBTBDXXOTCA-UHFFFAOYSA-N
XLogP1.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 3-amino-4-propan-2-ylbenzenesulfonic acid (CID 139685874) is 3-amino-4-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-4-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 3-amino-4-propan-2-ylbenzenesulfonic acid is CC(C)c1ccc(S(=O)(=O)O)cc1N.
What is the InChIKey of 3-amino-4-propan-2-ylbenzenesulfonic acid?
The InChIKey is XNKQBTBDXXOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h3-6H,10H2,1-2H3,(H,11,12,13).
What are the key properties of 3-amino-4-propan-2-ylbenzenesulfonic acid?
3-amino-4-propan-2-ylbenzenesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 139685874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).