2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid

C30H36O3S — CID 18364291

IUPAC2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid
SMILESCCCCCCCC(C(=O)O)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O3S/c1-2-3-4-5-15-22-27(29(32)33)28(31)23-34-30(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27-28,31H,2-5,15,22-23H2,1H3,(H,32,33)
InChIKeyNDVSGPYZDDWRMI-UHFFFAOYSA-N
MW476.68 g/mol
LogP7.13
Rot. Bonds14

About 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid

2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid (PubChem CID 18364291) has the molecular formula C30H36O3S and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid
PubChem CID18364291
Molecular FormulaC30H36O3S
Molecular Weight476.68 g/mol
Exact Mass476.24
IUPAC Name2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid
SMILESCCCCCCCC(C(=O)O)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O3S/c1-2-3-4-5-15-22-27(29(32)33)28(31)23-34-30(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27-28,31H,2-5,15,22-23H2,1H3,(H,32,33)
InChIKeyNDVSGPYZDDWRMI-UHFFFAOYSA-N
XLogP7.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 57.13
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-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid?
The IUPAC name of 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid (CID 18364291) is 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid?
The canonical SMILES for 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid is CCCCCCCC(C(=O)O)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid?
The InChIKey is NDVSGPYZDDWRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3S/c1-2-3-4-5-15-22-27(29(32)33)28(31)23-34-30(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27-28,31H,2-5,15,22-23H2,1H3,(H,32,33).
What are the key properties of 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid?
2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid has a molecular weight of 476.68 g/mol, XLogP of 7.13, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-tritylsulfanylethyl)nonanoic acid is sourced from PubChem (CID 18364291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).