3-bromo-4-methoxybenzenesulfonic acid;hydrochloride

C7H8BrClO4S — CID 174435857

IUPAC3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)O)cc1Br.Cl
InChIInChI=1S/C7H7BrO4S.ClH/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4H,1H3,(H,9,10,11);1H
InChIKeyKRQWNNGEGROSOO-UHFFFAOYSA-N
MW303.56 g/mol
LogP2.13
Rot. Bonds2

About 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride

3-bromo-4-methoxybenzenesulfonic acid;hydrochloride (PubChem CID 174435857) has the molecular formula C7H8BrClO4S and a molecular weight of 303.56 g/mol. Its IUPAC name is 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
PubChem CID174435857
Molecular FormulaC7H8BrClO4S
Molecular Weight303.56 g/mol
Exact Mass301.90
IUPAC Name3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)O)cc1Br.Cl
InChIInChI=1S/C7H7BrO4S.ClH/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4H,1H3,(H,9,10,11);1H
InChIKeyKRQWNNGEGROSOO-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.56
LogP ≤ 52.13
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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Related Compounds

3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
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CID 54483925
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
3-bromo-N-[1-(hydroxymethyl)cyclopropyl]-4-methoxybenzenesulfonamide
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3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
2-methoxy-5-sulfobenzenediazonium
CID 134929744
4-(3-bromo-4-methoxyphenyl)benzenesulfonamide
CID 57313510
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride?
The IUPAC name of 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride (CID 174435857) is 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride?
The canonical SMILES for 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride is COc1ccc(S(=O)(=O)O)cc1Br.Cl.
What is the InChIKey of 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride?
The InChIKey is KRQWNNGEGROSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO4S.ClH/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;/h2-4H,1H3,(H,9,10,11);1H.
What are the key properties of 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride?
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride has a molecular weight of 303.56 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxybenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174435857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).