8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C13H15ClFNO4S — CID 35398961

IUPAC8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H15ClFNO4S/c14-11-9-10(1-2-12(11)15)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2
InChIKeyYMERSHCERPWUCM-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.01
Rot. Bonds2

About 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 35398961) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID35398961
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H15ClFNO4S/c14-11-9-10(1-2-12(11)15)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2
InChIKeyYMERSHCERPWUCM-UHFFFAOYSA-N
XLogP2.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 35398961) is 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is YMERSHCERPWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c14-11-9-10(1-2-12(11)15)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2.
What are the key properties of 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 335.78 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 35398961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).