4-tritylsulfanylbutanoic acid

C23H22O2S — CID 59035939

IUPAC4-tritylsulfanylbutanoic acid
SMILESO=C(O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c24-22(25)17-10-18-26-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2,(H,24,25)
InChIKeyUDFBOXVPLSTPEC-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.58
Rot. Bonds8

About 4-tritylsulfanylbutanoic acid

4-tritylsulfanylbutanoic acid (PubChem CID 59035939) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-tritylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-tritylsulfanylbutanoic acid
PubChem CID59035939
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Name4-tritylsulfanylbutanoic acid
SMILESO=C(O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c24-22(25)17-10-18-26-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2,(H,24,25)
InChIKeyUDFBOXVPLSTPEC-UHFFFAOYSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tritylsulfanylbutanoic acid?
The IUPAC name of 4-tritylsulfanylbutanoic acid (CID 59035939) is 4-tritylsulfanylbutanoic acid.
What is the SMILES notation for 4-tritylsulfanylbutanoic acid?
The canonical SMILES for 4-tritylsulfanylbutanoic acid is O=C(O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-tritylsulfanylbutanoic acid?
The InChIKey is UDFBOXVPLSTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c24-22(25)17-10-18-26-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2,(H,24,25).
What are the key properties of 4-tritylsulfanylbutanoic acid?
4-tritylsulfanylbutanoic acid has a molecular weight of 362.49 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tritylsulfanylbutanoic acid is sourced from PubChem (CID 59035939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).