4-bromo-3-methoxybenzenesulfinate

C7H6BrO3S- — CID 178140852

IUPAC4-bromo-3-methoxybenzenesulfinate
SMILESCOc1cc(S(=O)[O-])ccc1Br
InChIInChI=1S/C7H7BrO3S/c1-11-7-4-5(12(9)10)2-3-6(7)8/h2-4H,1H3,(H,9,10)/p-1
InChIKeyAZUFWXFSNZHNEQ-UHFFFAOYSA-M
MW250.09 g/mol
LogP1.70
Rot. Bonds2

About 4-bromo-3-methoxybenzenesulfinate

4-bromo-3-methoxybenzenesulfinate (PubChem CID 178140852) has the molecular formula C7H6BrO3S- and a molecular weight of 250.09 g/mol. Its IUPAC name is 4-bromo-3-methoxybenzenesulfinate.

Molecular Properties

Compound Name4-bromo-3-methoxybenzenesulfinate
PubChem CID178140852
Molecular FormulaC7H6BrO3S-
Molecular Weight250.09 g/mol
Exact Mass248.92
IUPAC Name4-bromo-3-methoxybenzenesulfinate
SMILESCOc1cc(S(=O)[O-])ccc1Br
InChIInChI=1S/C7H7BrO3S/c1-11-7-4-5(12(9)10)2-3-6(7)8/h2-4H,1H3,(H,9,10)/p-1
InChIKeyAZUFWXFSNZHNEQ-UHFFFAOYSA-M
XLogP1.70
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 51.70
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-methoxy-3-methylbenzenesulfinate
CID 23442728
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 134969171
4-bromo-3-methoxyaniline;iron
CID 158491783
benzene-1,3,5-trisulfinate
CID 22598892
4-amino-3-methylbenzenesulfinate
CID 57056703
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367
1-bromo-4-ethynyl-2-methoxybenzene
CID 131857693
(4-bromo-3-methoxyphenyl)hydrazine
CID 54372982
2-(3-bromo-4-methoxyphenyl)sulfinylethanol
CID 134311508

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxybenzenesulfinate?
The IUPAC name of 4-bromo-3-methoxybenzenesulfinate (CID 178140852) is 4-bromo-3-methoxybenzenesulfinate.
What is the SMILES notation for 4-bromo-3-methoxybenzenesulfinate?
The canonical SMILES for 4-bromo-3-methoxybenzenesulfinate is COc1cc(S(=O)[O-])ccc1Br.
What is the InChIKey of 4-bromo-3-methoxybenzenesulfinate?
The InChIKey is AZUFWXFSNZHNEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BrO3S/c1-11-7-4-5(12(9)10)2-3-6(7)8/h2-4H,1H3,(H,9,10)/p-1.
What are the key properties of 4-bromo-3-methoxybenzenesulfinate?
4-bromo-3-methoxybenzenesulfinate has a molecular weight of 250.09 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxybenzenesulfinate is sourced from PubChem (CID 178140852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).