3-chloro-4,5-difluorothiophene-2-sulfonic acid

C4HClF2O3S2 — CID 126749962

IUPAC3-chloro-4,5-difluorothiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1sc(F)c(F)c1Cl
InChIInChI=1S/C4HClF2O3S2/c5-1-2(6)3(7)11-4(1)12(8,9)10/h(H,8,9,10)
InChIKeyWSZXDPNFQVJJNJ-UHFFFAOYSA-N
MW234.63 g/mol
LogP1.93
Rot. Bonds1

About 3-chloro-4,5-difluorothiophene-2-sulfonic acid

3-chloro-4,5-difluorothiophene-2-sulfonic acid (PubChem CID 126749962) has the molecular formula C4HClF2O3S2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 3-chloro-4,5-difluorothiophene-2-sulfonic acid.

Molecular Properties

Compound Name3-chloro-4,5-difluorothiophene-2-sulfonic acid
PubChem CID126749962
Molecular FormulaC4HClF2O3S2
Molecular Weight234.63 g/mol
Exact Mass233.90
IUPAC Name3-chloro-4,5-difluorothiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1sc(F)c(F)c1Cl
InChIInChI=1S/C4HClF2O3S2/c5-1-2(6)3(7)11-4(1)12(8,9)10/h(H,8,9,10)
InChIKeyWSZXDPNFQVJJNJ-UHFFFAOYSA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4,5-difluorothiophene-2-sulfonic acid?
The IUPAC name of 3-chloro-4,5-difluorothiophene-2-sulfonic acid (CID 126749962) is 3-chloro-4,5-difluorothiophene-2-sulfonic acid.
What is the SMILES notation for 3-chloro-4,5-difluorothiophene-2-sulfonic acid?
The canonical SMILES for 3-chloro-4,5-difluorothiophene-2-sulfonic acid is O=S(=O)(O)c1sc(F)c(F)c1Cl.
What is the InChIKey of 3-chloro-4,5-difluorothiophene-2-sulfonic acid?
The InChIKey is WSZXDPNFQVJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HClF2O3S2/c5-1-2(6)3(7)11-4(1)12(8,9)10/h(H,8,9,10).
What are the key properties of 3-chloro-4,5-difluorothiophene-2-sulfonic acid?
3-chloro-4,5-difluorothiophene-2-sulfonic acid has a molecular weight of 234.63 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-difluorothiophene-2-sulfonic acid is sourced from PubChem (CID 126749962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).