sodium 4-bromobenzenesulfinate

C6H4BrNaO2S — CID 42622221

IUPACsodium 4-bromobenzenesulfinate
SMILESO=S([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C6H5BrO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyFJSOUHVHPWODGS-UHFFFAOYSA-M
MW243.06 g/mol
LogP-1.31
Rot. Bonds1

About sodium 4-bromobenzenesulfinate

sodium 4-bromobenzenesulfinate (PubChem CID 42622221) has the molecular formula C6H4BrNaO2S and a molecular weight of 243.06 g/mol. Its IUPAC name is sodium 4-bromobenzenesulfinate.

Molecular Properties

Compound Namesodium 4-bromobenzenesulfinate
PubChem CID42622221
Molecular FormulaC6H4BrNaO2S
Molecular Weight243.06 g/mol
Exact Mass241.90
IUPAC Namesodium 4-bromobenzenesulfinate
SMILESO=S([O-])c1ccc(Br)cc1.[Na+]
InChIInChI=1S/C6H5BrO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyFJSOUHVHPWODGS-UHFFFAOYSA-M
XLogP-1.31
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-bromobenzenesulfinate?
The IUPAC name of sodium 4-bromobenzenesulfinate (CID 42622221) is sodium 4-bromobenzenesulfinate.
What is the SMILES notation for sodium 4-bromobenzenesulfinate?
The canonical SMILES for sodium 4-bromobenzenesulfinate is O=S([O-])c1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium 4-bromobenzenesulfinate?
The InChIKey is FJSOUHVHPWODGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-bromobenzenesulfinate?
sodium 4-bromobenzenesulfinate has a molecular weight of 243.06 g/mol, XLogP of -1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-bromobenzenesulfinate is sourced from PubChem (CID 42622221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).