S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate

C19H22F16O5S — CID 102406697

IUPACS-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate
SMILESCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSC(C)=O
InChIInChI=1S/C19H22F16O5S/c1-11(36)41-10-13(22,23)15(26,27)17(30,31)19(34,35)18(32,33)16(28,29)14(24,25)12(20,21)9-40-8-7-39-6-5-38-4-3-37-2/h3-10H2,1-2H3
InChIKeyCTPGXZLOALVWJL-UHFFFAOYSA-N
MW666.41 g/mol
LogP6.04
Rot. Bonds20

About S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate

S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate (PubChem CID 102406697) has the molecular formula C19H22F16O5S and a molecular weight of 666.41 g/mol. Its IUPAC name is S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate.

Molecular Properties

Compound NameS-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate
PubChem CID102406697
Molecular FormulaC19H22F16O5S
Molecular Weight666.41 g/mol
Exact Mass666.09
IUPAC NameS-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate
SMILESCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSC(C)=O
InChIInChI=1S/C19H22F16O5S/c1-11(36)41-10-13(22,23)15(26,27)17(30,31)19(34,35)18(32,33)16(28,29)14(24,25)12(20,21)9-40-8-7-39-6-5-38-4-3-37-2/h3-10H2,1-2H3
InChIKeyCTPGXZLOALVWJL-UHFFFAOYSA-N
XLogP6.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.41
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate?
The IUPAC name of S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate (CID 102406697) is S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate.
What is the SMILES notation for S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate?
The canonical SMILES for S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate is COCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSC(C)=O.
What is the InChIKey of S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate?
The InChIKey is CTPGXZLOALVWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F16O5S/c1-11(36)41-10-13(22,23)15(26,27)17(30,31)19(34,35)18(32,33)16(28,29)14(24,25)12(20,21)9-40-8-7-39-6-5-38-4-3-37-2/h3-10H2,1-2H3.
What are the key properties of S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate?
S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate has a molecular weight of 666.41 g/mol, XLogP of 6.04, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]decyl] ethanethioate is sourced from PubChem (CID 102406697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).