sodium 5-bromo-2-methoxybenzenesulfinate

C7H6BrNaO3S — CID 67162120

IUPACsodium 5-bromo-2-methoxybenzenesulfinate
SMILESCOc1ccc(Br)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7BrO3S.Na/c1-11-6-3-2-5(8)4-7(6)12(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeySDMHYYCZMHXJPF-UHFFFAOYSA-M
MW273.08 g/mol
LogP-1.30
Rot. Bonds2

About sodium 5-bromo-2-methoxybenzenesulfinate

sodium 5-bromo-2-methoxybenzenesulfinate (PubChem CID 67162120) has the molecular formula C7H6BrNaO3S and a molecular weight of 273.08 g/mol. Its IUPAC name is sodium 5-bromo-2-methoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 5-bromo-2-methoxybenzenesulfinate
PubChem CID67162120
Molecular FormulaC7H6BrNaO3S
Molecular Weight273.08 g/mol
Exact Mass271.91
IUPAC Namesodium 5-bromo-2-methoxybenzenesulfinate
SMILESCOc1ccc(Br)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7BrO3S.Na/c1-11-6-3-2-5(8)4-7(6)12(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeySDMHYYCZMHXJPF-UHFFFAOYSA-M
XLogP-1.30
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
CID 165396744
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
2-methoxy-5-methylbenzenesulfinate
CID 20648094
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
5-bromo-N-(2-chloroethyl)-2-methoxybenzenesulfinamide
CID 169108082
5-carbamoyl-2-methoxybenzenesulfinate
CID 91195005
sodium;5-bromo-2-methoxybenzenesulfinate;5-bromo-2-methoxybenzenesulfonyl chloride;4-bromo-1-methoxy-2-methylsulfonylbenzene;2-(4-methoxy-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159018754
potassium 2-methoxybenzenesulfinate
CID 70117508
4-bromo-3-methoxybenzenesulfinate
CID 178140852
(2R)-2-[[(R)-(5-bromo-2-methoxyphenyl)sulfinyl]methyl]oxolane
CID 124627526
4-bromo-2-(methylcarbamoyl)benzenesulfinate
CID 166887394
(2,4-dibromophenyl) sulfite
CID 67304229

Frequently Asked Questions

What is the IUPAC name of sodium 5-bromo-2-methoxybenzenesulfinate?
The IUPAC name of sodium 5-bromo-2-methoxybenzenesulfinate (CID 67162120) is sodium 5-bromo-2-methoxybenzenesulfinate.
What is the SMILES notation for sodium 5-bromo-2-methoxybenzenesulfinate?
The canonical SMILES for sodium 5-bromo-2-methoxybenzenesulfinate is COc1ccc(Br)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 5-bromo-2-methoxybenzenesulfinate?
The InChIKey is SDMHYYCZMHXJPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BrO3S.Na/c1-11-6-3-2-5(8)4-7(6)12(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 5-bromo-2-methoxybenzenesulfinate?
sodium 5-bromo-2-methoxybenzenesulfinate has a molecular weight of 273.08 g/mol, XLogP of -1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-bromo-2-methoxybenzenesulfinate is sourced from PubChem (CID 67162120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).