8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C13H15BrFNO4S — CID 91800381

IUPAC8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(Br)cc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H15BrFNO4S/c14-10-1-2-12(11(15)9-10)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2
InChIKeyAPUWDLHDVCHDOY-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.12
Rot. Bonds2

About 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 91800381) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID91800381
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(Br)cc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H15BrFNO4S/c14-10-1-2-12(11(15)9-10)21(17,18)16-5-3-13(4-6-16)19-7-8-20-13/h1-2,9H,3-8H2
InChIKeyAPUWDLHDVCHDOY-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 91800381) is 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is O=S(=O)(c1ccc(Br)cc1F)N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is APUWDLHDVCHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c14-10-1-2-12(11(15)9-10)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-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 380.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-fluorophenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 91800381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).