3-[(triphenylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 144503
• Molecular Formular: C22H20O2S
• Molecular Mass: 348.458
• Monoisotopic Mass: 348.11840088
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20O2S/c23-21(24)16-17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,23,24)
• InChIKey: AECGEIVNZGQBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(triphenylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(triphenylmethyl)sulfanyl]propanoic acid
• Synonyms: 3-(Tritylthio)propionic acid; 3-(Tritylthio)propanoic acid; 3-(三苯甲硫基)丙酸

Database IDs

• CAS Number: 27144-18-9
• MDL Number: MFCD00237291
• PubChem SID: 24878184; 162238717
• PubChem CID: 262767

CALCULATED PROPERTIES

• Acid pKa: 4.583801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.715561
• LogD (pH = 7.4): 2.9403877
• Log P: 5.680419
• Molar Refractivity: 104.9227 cm^3
• Polarizability: 40.486217 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 98%
• Linear Formula: (C6H5)3CSCH2CH2COOH

DETAILS

Sigma Aldrich - 53695

Packaging
1 g in glass bottle