1-oxo-2-thiophen-2-ylethanesulfonic acid

C6H6O4S2 — CID 88514707

IUPAC1-oxo-2-thiophen-2-ylethanesulfonic acid
SMILESO=C(Cc1cccs1)S(=O)(=O)O
InChIInChI=1S/C6H6O4S2/c7-6(12(8,9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,8,9,10)
InChIKeyDYDISPPBKXOLCG-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.70
Rot. Bonds2

About 1-oxo-2-thiophen-2-ylethanesulfonic acid

1-oxo-2-thiophen-2-ylethanesulfonic acid (PubChem CID 88514707) has the molecular formula C6H6O4S2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-oxo-2-thiophen-2-ylethanesulfonic acid.

Molecular Properties

Compound Name1-oxo-2-thiophen-2-ylethanesulfonic acid
PubChem CID88514707
Molecular FormulaC6H6O4S2
Molecular Weight206.24 g/mol
Exact Mass205.97
IUPAC Name1-oxo-2-thiophen-2-ylethanesulfonic acid
SMILESO=C(Cc1cccs1)S(=O)(=O)O
InChIInChI=1S/C6H6O4S2/c7-6(12(8,9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,8,9,10)
InChIKeyDYDISPPBKXOLCG-UHFFFAOYSA-N
XLogP0.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
CID 62622490
benzene;methane;2-thiophen-2-ylacetic acid
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CID 25146649
4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal
CID 174942230
cyclopentane;1-thiophen-2-ylbutan-2-one;trifluoromethanesulfonic acid
CID 175235055
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-thiophen-2-ylpentane-2,4-dione
CID 154402079
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-ethylsulfonylethyl 2-thiophen-2-ylacetate
CID 142757296
1-thiophen-2-ylhexane-2,4-dione
CID 86201838
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-thiophen-2-ylethanesulfonic acid?
The IUPAC name of 1-oxo-2-thiophen-2-ylethanesulfonic acid (CID 88514707) is 1-oxo-2-thiophen-2-ylethanesulfonic acid.
What is the SMILES notation for 1-oxo-2-thiophen-2-ylethanesulfonic acid?
The canonical SMILES for 1-oxo-2-thiophen-2-ylethanesulfonic acid is O=C(Cc1cccs1)S(=O)(=O)O.
What is the InChIKey of 1-oxo-2-thiophen-2-ylethanesulfonic acid?
The InChIKey is DYDISPPBKXOLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S2/c7-6(12(8,9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,8,9,10).
What are the key properties of 1-oxo-2-thiophen-2-ylethanesulfonic acid?
1-oxo-2-thiophen-2-ylethanesulfonic acid has a molecular weight of 206.24 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-thiophen-2-ylethanesulfonic acid is sourced from PubChem (CID 88514707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).