4-bromo-2-methylthiophene-3-sulfonic acid

C5H5BrO3S2 — CID 151573505

IUPAC4-bromo-2-methylthiophene-3-sulfonic acid
SMILESCc1scc(Br)c1S(=O)(=O)O
InChIInChI=1S/C5H5BrO3S2/c1-3-5(11(7,8)9)4(6)2-10-3/h2H,1H3,(H,7,8,9)
InChIKeyQEYKZWWHUGTRMK-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.07
Rot. Bonds1

About 4-bromo-2-methylthiophene-3-sulfonic acid

4-bromo-2-methylthiophene-3-sulfonic acid (PubChem CID 151573505) has the molecular formula C5H5BrO3S2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-bromo-2-methylthiophene-3-sulfonic acid.

Molecular Properties

Compound Name4-bromo-2-methylthiophene-3-sulfonic acid
PubChem CID151573505
Molecular FormulaC5H5BrO3S2
Molecular Weight257.13 g/mol
Exact Mass255.89
IUPAC Name4-bromo-2-methylthiophene-3-sulfonic acid
SMILESCc1scc(Br)c1S(=O)(=O)O
InChIInChI=1S/C5H5BrO3S2/c1-3-5(11(7,8)9)4(6)2-10-3/h2H,1H3,(H,7,8,9)
InChIKeyQEYKZWWHUGTRMK-UHFFFAOYSA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.07
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-Bromo-5-methylthiophene-2-sulfonyl chloride
CID 54595349
2-Bromo-5-(methanesulfonylmethyl)thiophene
CID 126998602
3-Bromo-5-ethylsulfonyl-2-methylthiophene
CID 129807530
5-Bromo-2-thenyl ethyl sulfone
CID 129807681
(3-Bromothiophen-2-yl)methanesulfonyl fluoride
CID 132342269
1-(3-Bromothiophen-2-yl)ethane-1-sulfonyl fluoride
CID 165502131
(4-Bromothiophen-2-yl)methanesulfonyl fluoride
CID 165519158
(4-Bromo-5-methylthiophen-2-yl)methanesulfonyl fluoride
CID 165638995
(3-Bromo-4-methylthiophen-2-yl)methanesulfonyl fluoride
CID 165679434
4-Bromo-2,5-dimethylthiophene-3-sulfonyl fluoride
CID 165680776
2-(4-Bromothiophen-2-yl)ethane-1-sulfonyl fluoride
CID 165683648
(3-Bromo-5-methylthiophen-2-yl)methanesulfonyl fluoride
CID 165870585

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylthiophene-3-sulfonic acid?
The IUPAC name of 4-bromo-2-methylthiophene-3-sulfonic acid (CID 151573505) is 4-bromo-2-methylthiophene-3-sulfonic acid.
What is the SMILES notation for 4-bromo-2-methylthiophene-3-sulfonic acid?
The canonical SMILES for 4-bromo-2-methylthiophene-3-sulfonic acid is Cc1scc(Br)c1S(=O)(=O)O.
What is the InChIKey of 4-bromo-2-methylthiophene-3-sulfonic acid?
The InChIKey is QEYKZWWHUGTRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO3S2/c1-3-5(11(7,8)9)4(6)2-10-3/h2H,1H3,(H,7,8,9).
What are the key properties of 4-bromo-2-methylthiophene-3-sulfonic acid?
4-bromo-2-methylthiophene-3-sulfonic acid has a molecular weight of 257.13 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylthiophene-3-sulfonic acid is sourced from PubChem (CID 151573505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).