2-(3-bromophenyl)sulfonylacetic acid

C8H7BrO4S — CID 13165678

IUPAC2-(3-bromophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyPXONNCWYTKBDGW-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.31
Rot. Bonds3

About 2-(3-bromophenyl)sulfonylacetic acid

2-(3-bromophenyl)sulfonylacetic acid (PubChem CID 13165678) has the molecular formula C8H7BrO4S and a molecular weight of 279.11 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfonylacetic acid
PubChem CID13165678
Molecular FormulaC8H7BrO4S
Molecular Weight279.11 g/mol
Exact Mass277.92
IUPAC Name2-(3-bromophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyPXONNCWYTKBDGW-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfonylacetic acid?
The IUPAC name of 2-(3-bromophenyl)sulfonylacetic acid (CID 13165678) is 2-(3-bromophenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(3-bromophenyl)sulfonylacetic acid?
The canonical SMILES for 2-(3-bromophenyl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfonylacetic acid?
The InChIKey is PXONNCWYTKBDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11).
What are the key properties of 2-(3-bromophenyl)sulfonylacetic acid?
2-(3-bromophenyl)sulfonylacetic acid has a molecular weight of 279.11 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfonylacetic acid is sourced from PubChem (CID 13165678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).