(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate

C18H29FO6S — CID 59228942

IUPAC(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate
SMILESCCCCCCC(F)(SOOO)C(=O)OC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C18H29FO6S/c1-2-3-4-5-6-18(19,26-25-24-22)16(21)23-17-9-12-7-13(10-17)15(20)14(8-12)11-17/h12-15,20,22H,2-11H2,1H3
InChIKeyRPVRNQYFRMCASL-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.17
Rot. Bonds10

About (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate

(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate (PubChem CID 59228942) has the molecular formula C18H29FO6S and a molecular weight of 392.49 g/mol. Its IUPAC name is (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate.

Molecular Properties

Compound Name(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate
PubChem CID59228942
Molecular FormulaC18H29FO6S
Molecular Weight392.49 g/mol
Exact Mass392.17
IUPAC Name(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate
SMILESCCCCCCC(F)(SOOO)C(=O)OC12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C18H29FO6S/c1-2-3-4-5-6-18(19,26-25-24-22)16(21)23-17-9-12-7-13(10-17)15(20)14(8-12)11-17/h12-15,20,22H,2-11H2,1H3
InChIKeyRPVRNQYFRMCASL-UHFFFAOYSA-N
XLogP4.17
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate 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 (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate?
The IUPAC name of (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate (CID 59228942) is (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate.
What is the SMILES notation for (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate?
The canonical SMILES for (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate is CCCCCCC(F)(SOOO)C(=O)OC12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate?
The InChIKey is RPVRNQYFRMCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO6S/c1-2-3-4-5-6-18(19,26-25-24-22)16(21)23-17-9-12-7-13(10-17)15(20)14(8-12)11-17/h12-15,20,22H,2-11H2,1H3.
What are the key properties of (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate?
(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate has a molecular weight of 392.49 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate is sourced from PubChem (CID 59228942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).