sodium 4-bromobenzoate

C7H4BrNaO2 — CID 23690998

IUPACsodium 4-bromobenzoate
SMILESO=C([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C7H5BrO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyQPNJAGBCLTWDDS-UHFFFAOYSA-M
MW223.00 g/mol
LogP-2.18
Rot. Bonds1

About sodium 4-bromobenzoate

sodium 4-bromobenzoate (PubChem CID 23690998) has the molecular formula C7H4BrNaO2 and a molecular weight of 223.00 g/mol. Its IUPAC name is sodium 4-bromobenzoate.

Molecular Properties

Compound Namesodium 4-bromobenzoate
PubChem CID23690998
Molecular FormulaC7H4BrNaO2
Molecular Weight223.00 g/mol
Exact Mass221.93
IUPAC Namesodium 4-bromobenzoate
SMILESO=C([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C7H5BrO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyQPNJAGBCLTWDDS-UHFFFAOYSA-M
XLogP-2.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.00
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 4-bromobenzoate?
The IUPAC name of sodium 4-bromobenzoate (CID 23690998) is sodium 4-bromobenzoate.
What is the SMILES notation for sodium 4-bromobenzoate?
The canonical SMILES for sodium 4-bromobenzoate is O=C([O-])c1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium 4-bromobenzoate?
The InChIKey is QPNJAGBCLTWDDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5BrO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-bromobenzoate?
sodium 4-bromobenzoate has a molecular weight of 223.00 g/mol, XLogP of -2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-bromobenzoate is sourced from PubChem (CID 23690998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).