3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid

C12H14BrNO5S — CID 107215859

IUPAC3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)N2CC(CO)C2)cc1C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-7-10(12(16)17)2-9(3-11(7)13)20(18,19)14-4-8(5-14)6-15/h2-3,8,15H,4-6H2,1H3,(H,16,17)
InChIKeyAGENHBFFTLDWOZ-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.07
Rot. Bonds4

About 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid

3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid (PubChem CID 107215859) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
PubChem CID107215859
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)N2CC(CO)C2)cc1C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-7-10(12(16)17)2-9(3-11(7)13)20(18,19)14-4-8(5-14)6-15/h2-3,8,15H,4-6H2,1H3,(H,16,17)
InChIKeyAGENHBFFTLDWOZ-UHFFFAOYSA-N
XLogP1.07
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
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2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
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3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
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3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide
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3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
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3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
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3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
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CID 79568305

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid (CID 107215859) is 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)N2CC(CO)C2)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid?
The InChIKey is AGENHBFFTLDWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-7-10(12(16)17)2-9(3-11(7)13)20(18,19)14-4-8(5-14)6-15/h2-3,8,15H,4-6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid?
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 107215859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).