4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane

C16H21FO3S — CID 79907623

IUPAC4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1F)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H21FO3S/c17-14-6-2-3-7-15(14)21(18,19)13-8-11-20-16(12-13)9-4-1-5-10-16/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyGOTVFUAUTFPJPF-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.48
Rot. Bonds2

About 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane

4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane (PubChem CID 79907623) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
PubChem CID79907623
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1F)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H21FO3S/c17-14-6-2-3-7-15(14)21(18,19)13-8-11-20-16(12-13)9-4-1-5-10-16/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyGOTVFUAUTFPJPF-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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane (CID 79907623) is 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane is O=S(=O)(c1ccccc1F)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
The InChIKey is GOTVFUAUTFPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c17-14-6-2-3-7-15(14)21(18,19)13-8-11-20-16(12-13)9-4-1-5-10-16/h2-3,6-7,13H,1,4-5,8-12H2.
What are the key properties of 4-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane?
4-(2-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-(2-fluorophenyl)sulfonyl-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 79907623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).