2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid

C17H26O6SSi — CID 87960766

IUPAC2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
SMILESCCO[Si](CCCSC(=O)c1ccccc1C(=O)O)(OCC)OCC
InChIInChI=1S/C17H26O6SSi/c1-4-21-25(22-5-2,23-6-3)13-9-12-24-17(20)15-11-8-7-10-14(15)16(18)19/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H,18,19)
InChIKeyMQLSYBGWBCRADD-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.70
Rot. Bonds12

About 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid

2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid (PubChem CID 87960766) has the molecular formula C17H26O6SSi and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
PubChem CID87960766
Molecular FormulaC17H26O6SSi
Molecular Weight386.54 g/mol
Exact Mass386.12
IUPAC Name2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid
SMILESCCO[Si](CCCSC(=O)c1ccccc1C(=O)O)(OCC)OCC
InChIInChI=1S/C17H26O6SSi/c1-4-21-25(22-5-2,23-6-3)13-9-12-24-17(20)15-11-8-7-10-14(15)16(18)19/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H,18,19)
InChIKeyMQLSYBGWBCRADD-UHFFFAOYSA-N
XLogP3.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
2-[3-[ethoxy(dimethoxy)silyl]propylcarbamoyl]benzoic acid
CID 174032259
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
2-hydroxy-6-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 102404606
3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate
CID 54497623
3-triethoxysilylpropyl N,N'-diphenylcarbamimidothioate
CID 91997824
diethyl 2-[phenyl(3-triethoxysilylpropylsulfanyl)methyl]propanedioate
CID 59305888
phenyl-[2-(3-triethoxysilylpropyl)phenyl]methanone
CID 141118396
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 162074033
4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
CID 158572965
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178

Frequently Asked Questions

What is the IUPAC name of 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid?
The IUPAC name of 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid (CID 87960766) is 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid.
What is the SMILES notation for 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid?
The canonical SMILES for 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid is CCO[Si](CCCSC(=O)c1ccccc1C(=O)O)(OCC)OCC.
What is the InChIKey of 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid?
The InChIKey is MQLSYBGWBCRADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6SSi/c1-4-21-25(22-5-2,23-6-3)13-9-12-24-17(20)15-11-8-7-10-14(15)16(18)19/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid?
2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid has a molecular weight of 386.54 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-triethoxysilylpropylsulfanylcarbonyl)benzoic acid is sourced from PubChem (CID 87960766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).