8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

C13H15ClFNO2S — CID 161172745

IUPAC8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1C2CCCC1CC2
InChIInChI=1S/C13H15ClFNO2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-2-1-3-10(16)5-4-9/h6-10H,1-5H2
InChIKeyURKDAVXUWOGKKM-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.18
Rot. Bonds2

About 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane

8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 161172745) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID161172745
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC Name8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1C2CCCC1CC2
InChIInChI=1S/C13H15ClFNO2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-2-1-3-10(16)5-4-9/h6-10H,1-5H2
InChIKeyURKDAVXUWOGKKM-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 161172745) is 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccc(F)c(Cl)c1)N1C2CCCC1CC2.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is URKDAVXUWOGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2S/c14-12-8-11(6-7-13(12)15)19(17,18)16-9-2-1-3-10(16)5-4-9/h6-10H,1-5H2.
What are the key properties of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 303.79 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 161172745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).