methyl thiophene-2-sulfonate

C5H6O3S2 — CID 56986285

IUPACmethyl thiophene-2-sulfonate
SMILESCOS(=O)(=O)c1cccs1
InChIInChI=1S/C5H6O3S2/c1-8-10(6,7)5-3-2-4-9-5/h2-4H,1H3
InChIKeyXZGDHSXWLNUOBF-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.08
Rot. Bonds2

About methyl thiophene-2-sulfonate

methyl thiophene-2-sulfonate (PubChem CID 56986285) has the molecular formula C5H6O3S2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl thiophene-2-sulfonate.

Molecular Properties

Compound Namemethyl thiophene-2-sulfonate
PubChem CID56986285
Molecular FormulaC5H6O3S2
Molecular Weight178.23 g/mol
Exact Mass177.98
IUPAC Namemethyl thiophene-2-sulfonate
SMILESCOS(=O)(=O)c1cccs1
InChIInChI=1S/C5H6O3S2/c1-8-10(6,7)5-3-2-4-9-5/h2-4H,1H3
InChIKeyXZGDHSXWLNUOBF-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-thiophen-2-ylsulfonylsulfonylthiophene
CID 141485126
2-methylpropyl thiophene-2-sulfonate
CID 159006982
ethane;thiophene-2-sulfonyl chloride
CID 91564390
thiophene-2-(18F)sulfonyl fluoride
CID 72736656
2,2-difluoroethyl thiophene-2-sulfonate
CID 169095947
2-propan-2-ylsulfonylthiophene
CID 22953694
methanol;thiophene-2-sulfonamide
CID 157397427
sodium thiophene-2-sulfonic acid
CID 54603046
3-thiophen-2-ylsulfonylbutan-2-one
CID 64642163
N-methylthiophene-2-sulfonamide;molecular hydrogen
CID 143039868
2-(disulfanylsulfonyl)thiophene
CID 147186470
methyl 3-thiophen-2-ylbenzenesulfonate
CID 174847423

Frequently Asked Questions

What is the IUPAC name of methyl thiophene-2-sulfonate?
The IUPAC name of methyl thiophene-2-sulfonate (CID 56986285) is methyl thiophene-2-sulfonate.
What is the SMILES notation for methyl thiophene-2-sulfonate?
The canonical SMILES for methyl thiophene-2-sulfonate is COS(=O)(=O)c1cccs1.
What is the InChIKey of methyl thiophene-2-sulfonate?
The InChIKey is XZGDHSXWLNUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S2/c1-8-10(6,7)5-3-2-4-9-5/h2-4H,1H3.
What are the key properties of methyl thiophene-2-sulfonate?
methyl thiophene-2-sulfonate has a molecular weight of 178.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiophene-2-sulfonate is sourced from PubChem (CID 56986285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).