5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid

C12H9BrO5S — CID 43345210

IUPAC5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)o1
InChIInChI=1S/C12H9BrO5S/c13-9-3-1-2-4-11(9)19(16,17)7-8-5-6-10(18-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyGOEGGKZYHSICOT-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.71
Rot. Bonds4

About 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid

5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 43345210) has the molecular formula C12H9BrO5S and a molecular weight of 345.17 g/mol. Its IUPAC name is 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
PubChem CID43345210
Molecular FormulaC12H9BrO5S
Molecular Weight345.17 g/mol
Exact Mass343.94
IUPAC Name5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)o1
InChIInChI=1S/C12H9BrO5S/c13-9-3-1-2-4-11(9)19(16,17)7-8-5-6-10(18-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyGOEGGKZYHSICOT-UHFFFAOYSA-N
XLogP2.71
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 28942591
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
3-bromo-4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766346
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
CID 4516597
N-benzyl-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859695
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
N-benzyl-5-[(4-bromophenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859597
[5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5308528

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid (CID 43345210) is 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)(=O)c2ccccc2Br)o1.
What is the InChIKey of 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is GOEGGKZYHSICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO5S/c13-9-3-1-2-4-11(9)19(16,17)7-8-5-6-10(18-8)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid?
5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43345210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).