3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid

C7H8O5S2 — CID 87472470

IUPAC3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1sccc1C1OCCO1
InChIInChI=1S/C7H8O5S2/c8-14(9,10)7-5(1-4-13-7)6-11-2-3-12-6/h1,4,6H,2-3H2,(H,8,9,10)
InChIKeyPNWKNWBYXMOZBE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.04
Rot. Bonds2

About 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid

3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid (PubChem CID 87472470) has the molecular formula C7H8O5S2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid
PubChem CID87472470
Molecular FormulaC7H8O5S2
Molecular Weight236.27 g/mol
Exact Mass235.98
IUPAC Name3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1sccc1C1OCCO1
InChIInChI=1S/C7H8O5S2/c8-14(9,10)7-5(1-4-13-7)6-11-2-3-12-6/h1,4,6H,2-3H2,(H,8,9,10)
InChIKeyPNWKNWBYXMOZBE-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid?
The IUPAC name of 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid (CID 87472470) is 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid is O=S(=O)(O)c1sccc1C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid?
The InChIKey is PNWKNWBYXMOZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S2/c8-14(9,10)7-5(1-4-13-7)6-11-2-3-12-6/h1,4,6H,2-3H2,(H,8,9,10).
What are the key properties of 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid?
3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid has a molecular weight of 236.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)thiophene-2-sulfonic acid is sourced from PubChem (CID 87472470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).