4-sulfanylthiophene-2,3,5-trisulfonic acid

C4H4O9S5 — CID 139909676

IUPAC4-sulfanylthiophene-2,3,5-trisulfonic acid
SMILESO=S(=O)(O)c1sc(S(=O)(=O)O)c(S(=O)(=O)O)c1S
InChIInChI=1S/C4H4O9S5/c5-16(6,7)2-1(14)3(17(8,9)10)15-4(2)18(11,12)13/h14H,(H,5,6,7)(H,8,9,10)(H,11,12,13)
InChIKeyRCGLGORUQKGNHS-UHFFFAOYSA-N
MW356.40 g/mol
LogP-0.22
Rot. Bonds3

About 4-sulfanylthiophene-2,3,5-trisulfonic acid

4-sulfanylthiophene-2,3,5-trisulfonic acid (PubChem CID 139909676) has the molecular formula C4H4O9S5 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-sulfanylthiophene-2,3,5-trisulfonic acid.

Molecular Properties

Compound Name4-sulfanylthiophene-2,3,5-trisulfonic acid
PubChem CID139909676
Molecular FormulaC4H4O9S5
Molecular Weight356.40 g/mol
Exact Mass355.85
IUPAC Name4-sulfanylthiophene-2,3,5-trisulfonic acid
SMILESO=S(=O)(O)c1sc(S(=O)(=O)O)c(S(=O)(=O)O)c1S
InChIInChI=1S/C4H4O9S5/c5-16(6,7)2-1(14)3(17(8,9)10)15-4(2)18(11,12)13/h14H,(H,5,6,7)(H,8,9,10)(H,11,12,13)
InChIKeyRCGLGORUQKGNHS-UHFFFAOYSA-N
XLogP-0.22
TPSA163.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylthiophene-2,3,5-trisulfonic acid?
The IUPAC name of 4-sulfanylthiophene-2,3,5-trisulfonic acid (CID 139909676) is 4-sulfanylthiophene-2,3,5-trisulfonic acid.
What is the SMILES notation for 4-sulfanylthiophene-2,3,5-trisulfonic acid?
The canonical SMILES for 4-sulfanylthiophene-2,3,5-trisulfonic acid is O=S(=O)(O)c1sc(S(=O)(=O)O)c(S(=O)(=O)O)c1S.
What is the InChIKey of 4-sulfanylthiophene-2,3,5-trisulfonic acid?
The InChIKey is RCGLGORUQKGNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O9S5/c5-16(6,7)2-1(14)3(17(8,9)10)15-4(2)18(11,12)13/h14H,(H,5,6,7)(H,8,9,10)(H,11,12,13).
What are the key properties of 4-sulfanylthiophene-2,3,5-trisulfonic acid?
4-sulfanylthiophene-2,3,5-trisulfonic acid has a molecular weight of 356.40 g/mol, XLogP of -0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylthiophene-2,3,5-trisulfonic acid is sourced from PubChem (CID 139909676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).