3-bromo-2-methoxybenzenesulfonic acid

C7H7BrO4S — CID 174958366

IUPAC3-bromo-2-methoxybenzenesulfonic acid
SMILESCOc1c(Br)cccc1S(=O)(=O)O
InChIInChI=1S/C7H7BrO4S/c1-12-7-5(8)3-2-4-6(7)13(9,10)11/h2-4H,1H3,(H,9,10,11)
InChIKeyHIZPNHYMYBVPNZ-UHFFFAOYSA-N
MW267.10 g/mol
LogP1.70
Rot. Bonds2

About 3-bromo-2-methoxybenzenesulfonic acid

3-bromo-2-methoxybenzenesulfonic acid (PubChem CID 174958366) has the molecular formula C7H7BrO4S and a molecular weight of 267.10 g/mol. Its IUPAC name is 3-bromo-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-2-methoxybenzenesulfonic acid
PubChem CID174958366
Molecular FormulaC7H7BrO4S
Molecular Weight267.10 g/mol
Exact Mass265.92
IUPAC Name3-bromo-2-methoxybenzenesulfonic acid
SMILESCOc1c(Br)cccc1S(=O)(=O)O
InChIInChI=1S/C7H7BrO4S/c1-12-7-5(8)3-2-4-6(7)13(9,10)11/h2-4H,1H3,(H,9,10,11)
InChIKeyHIZPNHYMYBVPNZ-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.10
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxybenzenesulfonic acid?
The IUPAC name of 3-bromo-2-methoxybenzenesulfonic acid (CID 174958366) is 3-bromo-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 3-bromo-2-methoxybenzenesulfonic acid?
The canonical SMILES for 3-bromo-2-methoxybenzenesulfonic acid is COc1c(Br)cccc1S(=O)(=O)O.
What is the InChIKey of 3-bromo-2-methoxybenzenesulfonic acid?
The InChIKey is HIZPNHYMYBVPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO4S/c1-12-7-5(8)3-2-4-6(7)13(9,10)11/h2-4H,1H3,(H,9,10,11).
What are the key properties of 3-bromo-2-methoxybenzenesulfonic acid?
3-bromo-2-methoxybenzenesulfonic acid has a molecular weight of 267.10 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 174958366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).