4-bromo-3-methylsulfanylbenzenesulfonic acid

C7H7BrO3S2 — CID 174868028

IUPAC4-bromo-3-methylsulfanylbenzenesulfonic acid
SMILESCSc1cc(S(=O)(=O)O)ccc1Br
InChIInChI=1S/C7H7BrO3S2/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,1H3,(H,9,10,11)
InChIKeyVBCWIRMHHMYXEB-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.42
Rot. Bonds2

About 4-bromo-3-methylsulfanylbenzenesulfonic acid

4-bromo-3-methylsulfanylbenzenesulfonic acid (PubChem CID 174868028) has the molecular formula C7H7BrO3S2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-3-methylsulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-3-methylsulfanylbenzenesulfonic acid
PubChem CID174868028
Molecular FormulaC7H7BrO3S2
Molecular Weight283.17 g/mol
Exact Mass281.90
IUPAC Name4-bromo-3-methylsulfanylbenzenesulfonic acid
SMILESCSc1cc(S(=O)(=O)O)ccc1Br
InChIInChI=1S/C7H7BrO3S2/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,1H3,(H,9,10,11)
InChIKeyVBCWIRMHHMYXEB-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.42
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

4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
5-methylsulfanylnaphthalene-2-sulfonic acid
CID 6611028
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
4-amino-3-bromobenzenesulfonic acid
CID 18398323
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579
4-bromo-3-methylsulfanylbenzenesulfinate
CID 137440462
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
CID 175695681
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
CID 130838496
4-bromobenzenesulfonic acid;indigane
CID 173230394
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylsulfanylbenzenesulfonic acid?
The IUPAC name of 4-bromo-3-methylsulfanylbenzenesulfonic acid (CID 174868028) is 4-bromo-3-methylsulfanylbenzenesulfonic acid.
What is the SMILES notation for 4-bromo-3-methylsulfanylbenzenesulfonic acid?
The canonical SMILES for 4-bromo-3-methylsulfanylbenzenesulfonic acid is CSc1cc(S(=O)(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-methylsulfanylbenzenesulfonic acid?
The InChIKey is VBCWIRMHHMYXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3S2/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,1H3,(H,9,10,11).
What are the key properties of 4-bromo-3-methylsulfanylbenzenesulfonic acid?
4-bromo-3-methylsulfanylbenzenesulfonic acid has a molecular weight of 283.17 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylsulfanylbenzenesulfonic acid is sourced from PubChem (CID 174868028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).