4-methylbenzene-1-sulfonic acid; [(3aR,4R,6R,6aR)-6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase ID: 133432
• Molecular Formular: C15H23NO7S
• Molecular Mass: 361.41062
• Monoisotopic Mass: 361.11952308
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N)CO)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N
• InChI: InChI=1S/C8H15NO4.C7H8O3S/c1-8(2)12-5-4(3-10)11-7(9)6(5)13-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t4-,5-,6-,7-;/m1./s1
• InChIKey: PMPFITJXVRJPKJ-QKVQOOBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; [(3aR,4R,6R,6aR)-6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC Traditional name: [(3aR,4R,6R,6aR)-6-amino-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol; toluenesulfonic acid
• Synonyms: 2,3-O-Isopropylidene-β-D-ribofuranosylamine p-toluenesulfonate salt

Database IDs

• CAS Number: 29836-10-0
• MDL Number: MFCD00058116
• PubChem SID: 162227709
• PubChem CID: 71308670

CALCULATED PROPERTIES

• Acid pKa: 14.584424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.000907
• LogD (pH = 7.4): -1.3093069
• Log P: -0.70666146
• Molar Refractivity: 43.8254 cm^3
• Polarizability: 18.325281 Å^3
• Polar Surface Area: 73.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C