2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid

C15H17F15O4SSi — CID 175379697

IUPAC2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid
SMILESCO[Si](CCC(F)(C(=O)S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F)(OC)OC
InChIInChI=1S/C15H17F15O4SSi/c1-32-36(33-2,34-3)5-4-10(20,9(31)35)12(23,24)14(27,28)15(29,30)13(25,26)11(21,22)7(17)6(16)8(18)19/h6-8H,4-5H2,1-3H3,(H,31,35)
InChIKeyXJAOUXXRHUTNFG-UHFFFAOYSA-N
MW606.42 g/mol
LogP5.54
Rot. Bonds15

About 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid

2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid (PubChem CID 175379697) has the molecular formula C15H17F15O4SSi and a molecular weight of 606.42 g/mol. Its IUPAC name is 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid.

Molecular Properties

Compound Name2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid
PubChem CID175379697
Molecular FormulaC15H17F15O4SSi
Molecular Weight606.42 g/mol
Exact Mass606.04
IUPAC Name2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid
SMILESCO[Si](CCC(F)(C(=O)S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F)(OC)OC
InChIInChI=1S/C15H17F15O4SSi/c1-32-36(33-2,34-3)5-4-10(20,9(31)35)12(23,24)14(27,28)15(29,30)13(25,26)11(21,22)7(17)6(16)8(18)19/h6-8H,4-5H2,1-3H3,(H,31,35)
InChIKeyXJAOUXXRHUTNFG-UHFFFAOYSA-N
XLogP5.54
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid?
The IUPAC name of 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid (CID 175379697) is 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid.
What is the SMILES notation for 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid?
The canonical SMILES for 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid is CO[Si](CCC(F)(C(=O)S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F)(OC)OC.
What is the InChIKey of 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid?
The InChIKey is XJAOUXXRHUTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F15O4SSi/c1-32-36(33-2,34-3)5-4-10(20,9(31)35)12(23,24)14(27,28)15(29,30)13(25,26)11(21,22)7(17)6(16)8(18)19/h6-8H,4-5H2,1-3H3,(H,31,35).
What are the key properties of 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid?
2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid has a molecular weight of 606.42 g/mol, XLogP of 5.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid is sourced from PubChem (CID 175379697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).