2-bromobenzenesulfonate

C6H4BrO3S- — CID 23001018

IUPAC2-bromobenzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1Br
InChIInChI=1S/C6H5BrO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)/p-1
InChIKeyJUSXLWAFYVKNLT-UHFFFAOYSA-M
MW236.07 g/mol
LogP1.35
Rot. Bonds1

About 2-bromobenzenesulfonate

2-bromobenzenesulfonate (PubChem CID 23001018) has the molecular formula C6H4BrO3S- and a molecular weight of 236.07 g/mol. Its IUPAC name is 2-bromobenzenesulfonate.

Molecular Properties

Compound Name2-bromobenzenesulfonate
PubChem CID23001018
Molecular FormulaC6H4BrO3S-
Molecular Weight236.07 g/mol
Exact Mass234.91
IUPAC Name2-bromobenzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1Br
InChIInChI=1S/C6H5BrO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)/p-1
InChIKeyJUSXLWAFYVKNLT-UHFFFAOYSA-M
XLogP1.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzenesulfonate?
The IUPAC name of 2-bromobenzenesulfonate (CID 23001018) is 2-bromobenzenesulfonate.
What is the SMILES notation for 2-bromobenzenesulfonate?
The canonical SMILES for 2-bromobenzenesulfonate is O=S(=O)([O-])c1ccccc1Br.
What is the InChIKey of 2-bromobenzenesulfonate?
The InChIKey is JUSXLWAFYVKNLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)/p-1.
What are the key properties of 2-bromobenzenesulfonate?
2-bromobenzenesulfonate has a molecular weight of 236.07 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzenesulfonate is sourced from PubChem (CID 23001018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).