2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid

C18H28O4SSi — CID 175984776

IUPAC2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1CCOC(Sc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C18H28O4SSi/c1-4-24(5-2,6-3)22-15-12-13-21-18(14-15,17(19)20)23-16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3,(H,19,20)
InChIKeyQHVGNJLYOYIRFV-UHFFFAOYSA-N
MW368.57 g/mol
LogP4.76
Rot. Bonds8

About 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid

2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid (PubChem CID 175984776) has the molecular formula C18H28O4SSi and a molecular weight of 368.57 g/mol. Its IUPAC name is 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
PubChem CID175984776
Molecular FormulaC18H28O4SSi
Molecular Weight368.57 g/mol
Exact Mass368.15
IUPAC Name2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
SMILESCC[Si](CC)(CC)OC1CCOC(Sc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C18H28O4SSi/c1-4-24(5-2,6-3)22-15-12-13-21-18(14-15,17(19)20)23-16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3,(H,19,20)
InChIKeyQHVGNJLYOYIRFV-UHFFFAOYSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
The IUPAC name of 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid (CID 175984776) is 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid.
What is the SMILES notation for 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
The canonical SMILES for 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid is CC[Si](CC)(CC)OC1CCOC(Sc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
The InChIKey is QHVGNJLYOYIRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4SSi/c1-4-24(5-2,6-3)22-15-12-13-21-18(14-15,17(19)20)23-16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3,(H,19,20).
What are the key properties of 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid?
2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid has a molecular weight of 368.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 175984776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).