2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane

C16H21FO3S — CID 102901490

IUPAC2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CCCCC2)O1)c1cccc(F)c1
InChIInChI=1S/C16H21FO3S/c17-13-5-4-6-15(11-13)21(18,19)12-14-7-10-16(20-14)8-2-1-3-9-16/h4-6,11,14H,1-3,7-10,12H2
InChIKeyJDXBPKBYLNTNDV-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.48
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane

2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane (PubChem CID 102901490) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane
PubChem CID102901490
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CCCCC2)O1)c1cccc(F)c1
InChIInChI=1S/C16H21FO3S/c17-13-5-4-6-15(11-13)21(18,19)12-14-7-10-16(20-14)8-2-1-3-9-16/h4-6,11,14H,1-3,7-10,12H2
InChIKeyJDXBPKBYLNTNDV-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
3-[2-(Benzenesulfonyl)-2-fluoroethyl]oxolane
CID 134921093
1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane
CID 298574
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
2-(((4-Fluorophenyl)sulfonyl)methyl)cyclohexanol
CID 21996087
2-[(4-Fluorophenyl)sulfonylmethyl]oxolane
CID 60454201
8-(4-Bromo-2-fluorophenyl)sulfonyl-1-oxaspiro[4.5]decane
CID 90748146
2-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 162595077
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
[2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 10860113
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane?
The IUPAC name of 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane (CID 102901490) is 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CCCCC2)O1)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane?
The InChIKey is JDXBPKBYLNTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c17-13-5-4-6-15(11-13)21(18,19)12-14-7-10-16(20-14)8-2-1-3-9-16/h4-6,11,14H,1-3,7-10,12H2.
What are the key properties of 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane?
2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane has a molecular weight of 312.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfonylmethyl]-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).