2-(3-tritylsulfanylpropyl)pentanedioic acid

C27H28O4S — CID 11134118

IUPAC2-(3-tritylsulfanylpropyl)pentanedioic acid
SMILESO=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H28O4S/c28-25(29)19-18-21(26(30)31)11-10-20-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21H,10-11,18-20H2,(H,28,29)(H,30,31)
InChIKeyYPOHEPOKCFGNMF-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.06
Rot. Bonds12

About 2-(3-tritylsulfanylpropyl)pentanedioic acid

2-(3-tritylsulfanylpropyl)pentanedioic acid (PubChem CID 11134118) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-(3-tritylsulfanylpropyl)pentanedioic acid.

Molecular Properties

Compound Name2-(3-tritylsulfanylpropyl)pentanedioic acid
PubChem CID11134118
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Name2-(3-tritylsulfanylpropyl)pentanedioic acid
SMILESO=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H28O4S/c28-25(29)19-18-21(26(30)31)11-10-20-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21H,10-11,18-20H2,(H,28,29)(H,30,31)
InChIKeyYPOHEPOKCFGNMF-UHFFFAOYSA-N
XLogP6.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(3-tritylsulfanylpropyl)pentanedioic acid?
The IUPAC name of 2-(3-tritylsulfanylpropyl)pentanedioic acid (CID 11134118) is 2-(3-tritylsulfanylpropyl)pentanedioic acid.
What is the SMILES notation for 2-(3-tritylsulfanylpropyl)pentanedioic acid?
The canonical SMILES for 2-(3-tritylsulfanylpropyl)pentanedioic acid is O=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-tritylsulfanylpropyl)pentanedioic acid?
The InChIKey is YPOHEPOKCFGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4S/c28-25(29)19-18-21(26(30)31)11-10-20-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21H,10-11,18-20H2,(H,28,29)(H,30,31).
What are the key properties of 2-(3-tritylsulfanylpropyl)pentanedioic acid?
2-(3-tritylsulfanylpropyl)pentanedioic acid has a molecular weight of 448.58 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tritylsulfanylpropyl)pentanedioic acid is sourced from PubChem (CID 11134118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).