4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine

C13H21NO4S — CID 171338090

IUPAC4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine
SMILESC[C@H]1C[C@H](N)CCO1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H13NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-4-6(7)2-3-8-5/h2-5H,1H3,(H,8,9,10);5-6H,2-4,7H2,1H3/t;5-,6+/m.0/s1
InChIKeyKFJXFXFTSHTNSM-WSMZBUKVSA-N
MW287.38 g/mol
LogP1.75
Rot. Bonds1

About 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine

4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine (PubChem CID 171338090) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine
PubChem CID171338090
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine
SMILESC[C@H]1C[C@H](N)CCO1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H13NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-4-6(7)2-3-8-5/h2-5H,1H3,(H,8,9,10);5-6H,2-4,7H2,1H3/t;5-,6+/m.0/s1
InChIKeyKFJXFXFTSHTNSM-WSMZBUKVSA-N
XLogP1.75
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine 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 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine (CID 171338090) is 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine is C[C@H]1C[C@H](N)CCO1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine?
The InChIKey is KFJXFXFTSHTNSM-WSMZBUKVSA-N. The full InChI is InChI=1S/C7H8O3S.C6H13NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-4-6(7)2-3-8-5/h2-5H,1H3,(H,8,9,10);5-6H,2-4,7H2,1H3/t;5-,6+/m.0/s1.
What are the key properties of 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine?
4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine has a molecular weight of 287.38 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2S,4R)-2-methyloxan-4-amine is sourced from PubChem (CID 171338090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).