2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid

C10H15NO3S — CID 154362313

IUPAC2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
SMILESCc1ccc(C(C)C)c(S(=O)(=O)O)c1N
InChIInChI=1S/C10H15NO3S/c1-6(2)8-5-4-7(3)9(11)10(8)15(12,13)14/h4-6H,11H2,1-3H3,(H,12,13,14)
InChIKeyGFBSJMPYMHLLEX-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.95
Rot. Bonds2

About 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid

2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid (PubChem CID 154362313) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
PubChem CID154362313
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
SMILESCc1ccc(C(C)C)c(S(=O)(=O)O)c1N
InChIInChI=1S/C10H15NO3S/c1-6(2)8-5-4-7(3)9(11)10(8)15(12,13)14/h4-6H,11H2,1-3H3,(H,12,13,14)
InChIKeyGFBSJMPYMHLLEX-UHFFFAOYSA-N
XLogP1.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.95
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 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid (CID 154362313) is 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid is Cc1ccc(C(C)C)c(S(=O)(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid?
The InChIKey is GFBSJMPYMHLLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-6(2)8-5-4-7(3)9(11)10(8)15(12,13)14/h4-6H,11H2,1-3H3,(H,12,13,14).
What are the key properties of 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid?
2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 154362313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).