3-chloro-4-fluorothiophene-2,5-disulfonic acid

C4H2ClFO6S3 — CID 126749921

IUPAC3-chloro-4-fluorothiophene-2,5-disulfonic acid
SMILESO=S(=O)(O)c1sc(S(=O)(=O)O)c(Cl)c1F
InChIInChI=1S/C4H2ClFO6S3/c5-1-2(6)4(15(10,11)12)13-3(1)14(7,8)9/h(H,7,8,9)(H,10,11,12)
InChIKeyREWUOEITKITRCP-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.03
Rot. Bonds2

About 3-chloro-4-fluorothiophene-2,5-disulfonic acid

3-chloro-4-fluorothiophene-2,5-disulfonic acid (PubChem CID 126749921) has the molecular formula C4H2ClFO6S3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-4-fluorothiophene-2,5-disulfonic acid.

Molecular Properties

Compound Name3-chloro-4-fluorothiophene-2,5-disulfonic acid
PubChem CID126749921
Molecular FormulaC4H2ClFO6S3
Molecular Weight296.71 g/mol
Exact Mass295.87
IUPAC Name3-chloro-4-fluorothiophene-2,5-disulfonic acid
SMILESO=S(=O)(O)c1sc(S(=O)(=O)O)c(Cl)c1F
InChIInChI=1S/C4H2ClFO6S3/c5-1-2(6)4(15(10,11)12)13-3(1)14(7,8)9/h(H,7,8,9)(H,10,11,12)
InChIKeyREWUOEITKITRCP-UHFFFAOYSA-N
XLogP1.03
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-chloro-4-fluorothiophene-2,5-disulfonic acid?
The IUPAC name of 3-chloro-4-fluorothiophene-2,5-disulfonic acid (CID 126749921) is 3-chloro-4-fluorothiophene-2,5-disulfonic acid.
What is the SMILES notation for 3-chloro-4-fluorothiophene-2,5-disulfonic acid?
The canonical SMILES for 3-chloro-4-fluorothiophene-2,5-disulfonic acid is O=S(=O)(O)c1sc(S(=O)(=O)O)c(Cl)c1F.
What is the InChIKey of 3-chloro-4-fluorothiophene-2,5-disulfonic acid?
The InChIKey is REWUOEITKITRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClFO6S3/c5-1-2(6)4(15(10,11)12)13-3(1)14(7,8)9/h(H,7,8,9)(H,10,11,12).
What are the key properties of 3-chloro-4-fluorothiophene-2,5-disulfonic acid?
3-chloro-4-fluorothiophene-2,5-disulfonic acid has a molecular weight of 296.71 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorothiophene-2,5-disulfonic acid is sourced from PubChem (CID 126749921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).