4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane

C16H21FO3S — CID 79907626

IUPAC4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(F)cc1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H21FO3S/c17-13-4-6-14(7-5-13)21(18,19)15-8-11-20-16(12-15)9-2-1-3-10-16/h4-7,15H,1-3,8-12H2
InChIKeyJWXASCYFSPSVQR-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.48
Rot. Bonds2

About 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane

4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane (PubChem CID 79907626) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
PubChem CID79907626
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(F)cc1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H21FO3S/c17-13-4-6-14(7-5-13)21(18,19)15-8-11-20-16(12-15)9-2-1-3-10-16/h4-7,15H,1-3,8-12H2
InChIKeyJWXASCYFSPSVQR-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane 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-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane (CID 79907626) is 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane is O=S(=O)(c1ccc(F)cc1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
The InChIKey is JWXASCYFSPSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c17-13-4-6-14(7-5-13)21(18,19)15-8-11-20-16(12-15)9-2-1-3-10-16/h4-7,15H,1-3,8-12H2.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane has a molecular weight of 312.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 79907626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).