5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid

C11H14BrNO6S — CID 107215834

IUPAC5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)C1
InChIInChI=1S/C11H14BrNO6S/c1-6(2)11(16)4-13(5-11)20(17,18)8-3-7(10(14)15)19-9(8)12/h3,6,16H,4-5H2,1-2H3,(H,14,15)
InChIKeyRJDURBIKGLSULU-UHFFFAOYSA-N
MW368.21 g/mol
LogP1.13
Rot. Bonds4

About 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid

5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid (PubChem CID 107215834) has the molecular formula C11H14BrNO6S and a molecular weight of 368.21 g/mol. Its IUPAC name is 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
PubChem CID107215834
Molecular FormulaC11H14BrNO6S
Molecular Weight368.21 g/mol
Exact Mass366.97
IUPAC Name5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)C1
InChIInChI=1S/C11H14BrNO6S/c1-6(2)11(16)4-13(5-11)20(17,18)8-3-7(10(14)15)19-9(8)12/h3,6,16H,4-5H2,1-2H3,(H,14,15)
InChIKeyRJDURBIKGLSULU-UHFFFAOYSA-N
XLogP1.13
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid (CID 107215834) is 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid is CC(C)C1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)C1.
What is the InChIKey of 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
The InChIKey is RJDURBIKGLSULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO6S/c1-6(2)11(16)4-13(5-11)20(17,18)8-3-7(10(14)15)19-9(8)12/h3,6,16H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid has a molecular weight of 368.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 107215834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).