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

• ChemBase ID: 141777
• 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-;/m1./s1
• InChIKey: AJKFQGHWMCPNTI-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141527-77-7
• MDL Number: MFCD06201015
• PubChem SID: 162236011; 24887326
• PubChem CID: 13191982

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

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 78568

Packaging
5, 25, 100 g in poly bottle