(3S)-oxolan-3-amine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 144409
• Molecular Formular: C11H17NO4S
• Molecular Mass: 259.32198
• Monoisotopic Mass: 259.08782903
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.C1COC[C@H]1N
• Canonical SMILES: N[C@@H]1COCC1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;5-4-1-2-6-3-4/h2-5H,1H3,(H,8,9,10);4H,1-3,5H2/t;4-/m.0/s1
• InChIKey: BZXPLADBSZWDIH-VWMHFEHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oxolan-3-amine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (3S)-oxolan-3-amine; toluenesulfonic acid
• Synonyms: (S)-3-Aminotetrahydrofuran tosylate

Database IDs

• CAS Number: 104530-80-5
• MDL Number: MFCD00066238
• PubChem SID: 162238624
• PubChem CID: 14243167

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C
• Optical Rotation: [α]22/D -4.5°, c = 0.5 in methanol

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H17NO4S

DETAILS

Sigma Aldrich - 734047

Packaging
1 g in glass bottle