sodium 3-bromo-2-methylbenzenesulfinate

C7H6BrNaO2S — CID 114287242

IUPACsodium 3-bromo-2-methylbenzenesulfinate
SMILESCc1c(Br)cccc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7BrO2S.Na/c1-5-6(8)3-2-4-7(5)11(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeyJOSAFOFQJPAPSG-UHFFFAOYSA-M
MW257.08 g/mol
LogP-1.00
Rot. Bonds1

About sodium 3-bromo-2-methylbenzenesulfinate

sodium 3-bromo-2-methylbenzenesulfinate (PubChem CID 114287242) has the molecular formula C7H6BrNaO2S and a molecular weight of 257.08 g/mol. Its IUPAC name is sodium 3-bromo-2-methylbenzenesulfinate.

Molecular Properties

Compound Namesodium 3-bromo-2-methylbenzenesulfinate
PubChem CID114287242
Molecular FormulaC7H6BrNaO2S
Molecular Weight257.08 g/mol
Exact Mass255.92
IUPAC Namesodium 3-bromo-2-methylbenzenesulfinate
SMILESCc1c(Br)cccc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7BrO2S.Na/c1-5-6(8)3-2-4-7(5)11(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeyJOSAFOFQJPAPSG-UHFFFAOYSA-M
XLogP-1.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 5-1.00
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 3-bromo-2-methylbenzenesulfinate?
The IUPAC name of sodium 3-bromo-2-methylbenzenesulfinate (CID 114287242) is sodium 3-bromo-2-methylbenzenesulfinate.
What is the SMILES notation for sodium 3-bromo-2-methylbenzenesulfinate?
The canonical SMILES for sodium 3-bromo-2-methylbenzenesulfinate is Cc1c(Br)cccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 3-bromo-2-methylbenzenesulfinate?
The InChIKey is JOSAFOFQJPAPSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BrO2S.Na/c1-5-6(8)3-2-4-7(5)11(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-bromo-2-methylbenzenesulfinate?
sodium 3-bromo-2-methylbenzenesulfinate has a molecular weight of 257.08 g/mol, XLogP of -1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-bromo-2-methylbenzenesulfinate is sourced from PubChem (CID 114287242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).