6-[(triphenylmethyl)sulfanyl]hexanoic acid

• ChemBase ID: 142632
• Molecular Formular: C25H26O2S
• Molecular Mass: 390.53774
• Monoisotopic Mass: 390.16535107
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26O2S/c26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27)
• InChIKey: ILAPAFBLFPIIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(triphenylmethyl)sulfanyl]hexanoic acid
• IUPAC Traditional name: 6-[(triphenylmethyl)sulfanyl]hexanoic acid
• Synonyms: 6-Tritylsulfanyl-hexanoic acid; 6-(Tritylthio)-hexanoic acid; 6-三苯甲基硫烷基-己酸; 6-(三苯甲基)巯基正己酸

Database IDs

• CAS Number: 80441-55-0
• MDL Number: MFCD11226801
• Beilstein Number: 5614243
• PubChem SID: 162236858
• PubChem CID: 21480969

CALCULATED PROPERTIES

• Acid pKa: 4.132464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4754195
• LogD (pH = 7.4): 3.7799659
• Log P: 6.8582172
• Molar Refractivity: 118.8797 cm^3
• Polarizability: 46.024395 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89-92 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥97.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C25H26O2S

DETAILS

Sigma Aldrich - 711675

Packaging
500 mg in glass bottle