[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate

C17H21ClFNO3S — CID 134465616

IUPAC[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate
SMILESCc1cc(N2CCC3(CCC(OS(C)=O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C17H21ClFNO3S/c1-11-9-15(13(18)10-14(11)19)20-8-7-17(16(20)21)5-3-12(4-6-17)23-24(2)22/h9-10,12H,3-8H2,1-2H3
InChIKeyFQTKLXYTLQCHNH-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.76
Rot. Bonds3

About [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate

[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate (PubChem CID 134465616) has the molecular formula C17H21ClFNO3S and a molecular weight of 373.88 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate
PubChem CID134465616
Molecular FormulaC17H21ClFNO3S
Molecular Weight373.88 g/mol
Exact Mass373.09
IUPAC Name[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate
SMILESCc1cc(N2CCC3(CCC(OS(C)=O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C17H21ClFNO3S/c1-11-9-15(13(18)10-14(11)19)20-8-7-17(16(20)21)5-3-12(4-6-17)23-24(2)22/h9-10,12H,3-8H2,1-2H3
InChIKeyFQTKLXYTLQCHNH-UHFFFAOYSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
The IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate (CID 134465616) is [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate.
What is the SMILES notation for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
The canonical SMILES for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate is Cc1cc(N2CCC3(CCC(OS(C)=O)CC3)C2=O)c(Cl)cc1F.
What is the InChIKey of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
The InChIKey is FQTKLXYTLQCHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO3S/c1-11-9-15(13(18)10-14(11)19)20-8-7-17(16(20)21)5-3-12(4-6-17)23-24(2)22/h9-10,12H,3-8H2,1-2H3.
What are the key properties of [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
[2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate has a molecular weight of 373.88 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoro-5-methylphenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate is sourced from PubChem (CID 134465616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).