2-tritylsulfanylpropanoic acid

C22H20O2S — CID 14853605

IUPAC2-tritylsulfanylpropanoic acid
SMILESCC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H20O2S/c1-17(21(23)24)25-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,23,24)
InChIKeyWZENSHMKBOPZTM-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.18
Rot. Bonds6

About 2-tritylsulfanylpropanoic acid

2-tritylsulfanylpropanoic acid (PubChem CID 14853605) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-tritylsulfanylpropanoic acid
PubChem CID14853605
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name2-tritylsulfanylpropanoic acid
SMILESCC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H20O2S/c1-17(21(23)24)25-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,23,24)
InChIKeyWZENSHMKBOPZTM-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tritylsulfanylpropanoic acid?
The IUPAC name of 2-tritylsulfanylpropanoic acid (CID 14853605) is 2-tritylsulfanylpropanoic acid.
What is the SMILES notation for 2-tritylsulfanylpropanoic acid?
The canonical SMILES for 2-tritylsulfanylpropanoic acid is CC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-tritylsulfanylpropanoic acid?
The InChIKey is WZENSHMKBOPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-17(21(23)24)25-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,23,24).
What are the key properties of 2-tritylsulfanylpropanoic acid?
2-tritylsulfanylpropanoic acid has a molecular weight of 348.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritylsulfanylpropanoic acid is sourced from PubChem (CID 14853605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).