benzenesulfonic acid benzyl (2S)-2-amino-3-hydroxypropanoate

• ChemBase ID: 157291
• Molecular Formular: C16H19NO6S
• Molecular Mass: 353.39016
• Monoisotopic Mass: 353.09330833
• SMILES: c1ccc(cc1)COC(=O)[C@H](CO)N.c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1.OC[C@@H](C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)/t9-;/m0./s1
• InChIKey: AJKFQGHWMCPNTI-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid benzyl (2S)-2-amino-3-hydroxypropanoate
• IUPAC Traditional name: benzenesulfonic acid benzyl (2S)-2-amino-3-hydroxypropanoate
• Synonyms: L-Serine benzyl ester benzenesulfonate (salt); L-丝氨酸苄酯苯磺酸盐

Database IDs

• CAS Number: 3695-68-9
• MDL Number: MFCD06201000
• PubChem SID: 24845785; 162251428
• PubChem CID: 13191981

CALCULATED PROPERTIES

• Acid pKa: 14.880773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0837392
• LogD (pH = 7.4): 0.14421314
• Log P: 0.2447459
• Molar Refractivity: 51.4227 cm^3
• Polarizability: 20.607536 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• 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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C10H13NO3 · C6H6O3S