8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol

C15H15F5O3S — CID 171953820

IUPAC8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc(OC(F)(F)C(F)(F)F)cc1)C2
InChIInChI=1S/C15H15F5O3S/c16-14(17,18)15(19,20)23-10-3-1-9(2-4-10)13(21)7-11-5-6-12(8-13)24(11)22/h1-4,11-12,21H,5-8H2
InChIKeyZRZAJBUKWXEXQC-UHFFFAOYSA-N
MW370.34 g/mol
LogP3.48
Rot. Bonds3

About 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol

8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171953820) has the molecular formula C15H15F5O3S and a molecular weight of 370.34 g/mol. Its IUPAC name is 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171953820
Molecular FormulaC15H15F5O3S
Molecular Weight370.34 g/mol
Exact Mass370.07
IUPAC Name8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc(OC(F)(F)C(F)(F)F)cc1)C2
InChIInChI=1S/C15H15F5O3S/c16-14(17,18)15(19,20)23-10-3-1-9(2-4-10)13(21)7-11-5-6-12(8-13)24(11)22/h1-4,11-12,21H,5-8H2
InChIKeyZRZAJBUKWXEXQC-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171953820) is 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccc(OC(F)(F)C(F)(F)F)cc1)C2.
What is the InChIKey of 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZRZAJBUKWXEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O3S/c16-14(17,18)15(19,20)23-10-3-1-9(2-4-10)13(21)7-11-5-6-12(8-13)24(11)22/h1-4,11-12,21H,5-8H2.
What are the key properties of 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 370.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).