9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C14H18FNO4S — CID 3791178

IUPAC9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cccc(F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C14H18FNO4S/c15-12-3-1-4-13(11-12)21(17,18)16-7-5-14(6-8-16)19-9-2-10-20-14/h1,3-4,11H,2,5-10H2
InChIKeyKPFZBIYRDFXPAL-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.74
Rot. Bonds2

About 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3791178) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3791178
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(c1cccc(F)c1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C14H18FNO4S/c15-12-3-1-4-13(11-12)21(17,18)16-7-5-14(6-8-16)19-9-2-10-20-14/h1,3-4,11H,2,5-10H2
InChIKeyKPFZBIYRDFXPAL-UHFFFAOYSA-N
XLogP1.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3791178) is 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is O=S(=O)(c1cccc(F)c1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is KPFZBIYRDFXPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c15-12-3-1-4-13(11-12)21(17,18)16-7-5-14(6-8-16)19-9-2-10-20-14/h1,3-4,11H,2,5-10H2.
What are the key properties of 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 315.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3791178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).