S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate

C21H13F13OS — CID 100972970

IUPACS-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate
SMILESO=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H13F13OS/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)10-11-36-15(35)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyLCYSLLFCHWGPJM-UHFFFAOYSA-N
MW560.38 g/mol
LogP8.36
Rot. Bonds9

About S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate

S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate (PubChem CID 100972970) has the molecular formula C21H13F13OS and a molecular weight of 560.38 g/mol. Its IUPAC name is S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate.

Molecular Properties

Compound NameS-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate
PubChem CID100972970
Molecular FormulaC21H13F13OS
Molecular Weight560.38 g/mol
Exact Mass560.05
IUPAC NameS-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate
SMILESO=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H13F13OS/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)10-11-36-15(35)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyLCYSLLFCHWGPJM-UHFFFAOYSA-N
XLogP8.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.38
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate?
The IUPAC name of S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate (CID 100972970) is S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate.
What is the SMILES notation for S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate?
The canonical SMILES for S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate is O=C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate?
The InChIKey is LCYSLLFCHWGPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F13OS/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)10-11-36-15(35)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate?
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate has a molecular weight of 560.38 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate is sourced from PubChem (CID 100972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).