4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid

C15H24O3SSi — CID 18350730

IUPAC4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
SMILESCC(O[Si](C)(C)C(C)(C)C)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H24O3SSi/c1-11(18-20(5,6)15(2,3)4)19-13-9-7-12(8-10-13)14(16)17/h7-11H,1-6H3,(H,16,17)
InChIKeyZZRPCLSBYZBHBF-UHFFFAOYSA-N
MW312.51 g/mol
LogP4.84
Rot. Bonds5

About 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid

4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid (PubChem CID 18350730) has the molecular formula C15H24O3SSi and a molecular weight of 312.51 g/mol. Its IUPAC name is 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
PubChem CID18350730
Molecular FormulaC15H24O3SSi
Molecular Weight312.51 g/mol
Exact Mass312.12
IUPAC Name4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
SMILESCC(O[Si](C)(C)C(C)(C)C)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H24O3SSi/c1-11(18-20(5,6)15(2,3)4)19-13-9-7-12(8-10-13)14(16)17/h7-11H,1-6H3,(H,16,17)
InChIKeyZZRPCLSBYZBHBF-UHFFFAOYSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid?
The IUPAC name of 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid (CID 18350730) is 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid?
The canonical SMILES for 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid is CC(O[Si](C)(C)C(C)(C)C)Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid?
The InChIKey is ZZRPCLSBYZBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3SSi/c1-11(18-20(5,6)15(2,3)4)19-13-9-7-12(8-10-13)14(16)17/h7-11H,1-6H3,(H,16,17).
What are the key properties of 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid?
4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid has a molecular weight of 312.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid is sourced from PubChem (CID 18350730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).