1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine

C11H13BrFNO3S — CID 126830193

IUPAC1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine
SMILESCOCC1CN(S(=O)(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C11H13BrFNO3S/c1-17-7-8-5-14(6-8)18(15,16)11-4-9(12)2-3-10(11)13/h2-4,8H,5-7H2,1H3
InChIKeyLKKUCIKGCDDMSH-UHFFFAOYSA-N
MW338.20 g/mol
LogP1.86
Rot. Bonds4

About 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine

1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine (PubChem CID 126830193) has the molecular formula C11H13BrFNO3S and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine
PubChem CID126830193
Molecular FormulaC11H13BrFNO3S
Molecular Weight338.20 g/mol
Exact Mass336.98
IUPAC Name1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine
SMILESCOCC1CN(S(=O)(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C11H13BrFNO3S/c1-17-7-8-5-14(6-8)18(15,16)11-4-9(12)2-3-10(11)13/h2-4,8H,5-7H2,1H3
InChIKeyLKKUCIKGCDDMSH-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine (CID 126830193) is 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine is COCC1CN(S(=O)(=O)c2cc(Br)ccc2F)C1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine?
The InChIKey is LKKUCIKGCDDMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3S/c1-17-7-8-5-14(6-8)18(15,16)11-4-9(12)2-3-10(11)13/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine?
1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine has a molecular weight of 338.20 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)sulfonyl-3-(methoxymethyl)azetidine is sourced from PubChem (CID 126830193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).