1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium

C27H37O6S2Si+ — CID 87232460

IUPAC1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium
SMILESCCO[Si](OCC)(OCC)C(CC)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H22O6SSi/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9(16(10,11)12)17(13-6-2,14-7-3)15-8-4/h1-15H;9H,5-8H2,1-4H3,(H,10,11,12)/q+1;
InChIKeyASTGWVHNKRCESF-UHFFFAOYSA-N
MW549.81 g/mol
LogP6.02
Rot. Bonds12

About 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium

1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 87232460) has the molecular formula C27H37O6S2Si+ and a molecular weight of 549.81 g/mol. Its IUPAC name is 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium
PubChem CID87232460
Molecular FormulaC27H37O6S2Si+
Molecular Weight549.81 g/mol
Exact Mass549.18
IUPAC Name1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium
SMILESCCO[Si](OCC)(OCC)C(CC)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H22O6SSi/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9(16(10,11)12)17(13-6-2,14-7-3)15-8-4/h1-15H;9H,5-8H2,1-4H3,(H,10,11,12)/q+1;
InChIKeyASTGWVHNKRCESF-UHFFFAOYSA-N
XLogP6.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.81
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium (CID 87232460) is 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium is CCO[Si](OCC)(OCC)C(CC)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is ASTGWVHNKRCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C9H22O6SSi/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9(16(10,11)12)17(13-6-2,14-7-3)15-8-4/h1-15H;9H,5-8H2,1-4H3,(H,10,11,12)/q+1;.
What are the key properties of 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium?
1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 549.81 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-triethoxysilylpropane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87232460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).