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

C16H18ClF2NO3S — CID 134465600

IUPAC[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate
SMILESCS(=O)OC1CCC2(CC1)CCN(c1cc(F)c(F)cc1Cl)C2=O
InChIInChI=1S/C16H18ClF2NO3S/c1-24(22)23-10-2-4-16(5-3-10)6-7-20(15(16)21)14-9-13(19)12(18)8-11(14)17/h8-10H,2-7H2,1H3
InChIKeyGDFNREQGXJYTNL-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.59
Rot. Bonds3

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

[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate (PubChem CID 134465600) has the molecular formula C16H18ClF2NO3S and a molecular weight of 377.84 g/mol. Its IUPAC name is [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate.

Molecular Properties

Compound Name[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate
PubChem CID134465600
Molecular FormulaC16H18ClF2NO3S
Molecular Weight377.84 g/mol
Exact Mass377.07
IUPAC Name[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate
SMILESCS(=O)OC1CCC2(CC1)CCN(c1cc(F)c(F)cc1Cl)C2=O
InChIInChI=1S/C16H18ClF2NO3S/c1-24(22)23-10-2-4-16(5-3-10)6-7-20(15(16)21)14-9-13(19)12(18)8-11(14)17/h8-10H,2-7H2,1H3
InChIKeyGDFNREQGXJYTNL-UHFFFAOYSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
The IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate (CID 134465600) is [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate.
What is the SMILES notation for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
The canonical SMILES for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate is CS(=O)OC1CCC2(CC1)CCN(c1cc(F)c(F)cc1Cl)C2=O.
What is the InChIKey of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
The InChIKey is GDFNREQGXJYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NO3S/c1-24(22)23-10-2-4-16(5-3-10)6-7-20(15(16)21)14-9-13(19)12(18)8-11(14)17/h8-10H,2-7H2,1H3.
What are the key properties of [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate?
[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate has a molecular weight of 377.84 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl] methanesulfinate is sourced from PubChem (CID 134465600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).