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27144-18-9 molecular structure
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3-[(triphenylmethyl)sulfanyl]propanoic acid

ChemBase ID: 144503
Molecular Formular: C22H20O2S
Molecular Mass: 348.458
Monoisotopic Mass: 348.11840088
SMILES and InChIs

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

Cite this record

CBID:144503 http://www.chembase.cn/molecule-144503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
27144-18-9
MDL Number
MFCD00237291
PubChem SID
24878184
162238717
PubChem CID
262767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 262767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.583801  H Acceptors
H Donor LogD (pH = 5.5) 4.715561 
LogD (pH = 7.4) 2.9403877  Log P 5.680419 
Molar Refractivity 104.9227 cm3 Polarizability 40.486217 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
98% expand Show data source
Linear Formula
(C6H5)3CSCH2CH2COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53695 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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