(3R)-oxolan-3-amine; 2-methylbenzene-1-sulfonic acid

• ChemBase ID: 287731
• Molecular Formular: C11H17NO4S
• Molecular Mass: 259.32198
• Monoisotopic Mass: 259.08782903
• SMILES: c1(ccccc1S(=O)(=O)O)C.O1CC[C@H](C1)N
• Canonical SMILES: Cc1ccccc1S(=O)(=O)O.N[C@H]1COCC1
• InChI: InChI=1S/C7H8O3S.C4H9NO/c1-6-4-2-3-5-7(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.1/s1
• InChIKey: GINVWHAPADDTGA-FZSMXKCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-oxolan-3-amine; 2-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (3R)-oxolan-3-amine; 2-methylbenzenesulfonic acid
• Synonyms: (R)-Tetrahydrofuran-3-amine-4-methylbenzenesulfonate

Database IDs

• CAS Number: 111769-27-8
• MDL Number: MFCD00040622
• PubChem SID: 180673262
• PubChem CID: 70700236

CALCULATED PROPERTIES

• Acid pKa: -2.1208153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088224
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.708763 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%