3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride

C5HBrCl2O3S2 — CID 140762786

IUPAC3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride
SMILESO=C(Cl)c1scc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C5HBrCl2O3S2/c6-3-2(13(8,10)11)1-12-4(3)5(7)9/h1H
InChIKeyWLFOLFQEMFUDHC-UHFFFAOYSA-N
MW324.00 g/mol
LogP2.82
Rot. Bonds2

About 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride

3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride (PubChem CID 140762786) has the molecular formula C5HBrCl2O3S2 and a molecular weight of 324.00 g/mol. Its IUPAC name is 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride
PubChem CID140762786
Molecular FormulaC5HBrCl2O3S2
Molecular Weight324.00 g/mol
Exact Mass321.79
IUPAC Name3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride
SMILESO=C(Cl)c1scc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C5HBrCl2O3S2/c6-3-2(13(8,10)11)1-12-4(3)5(7)9/h1H
InChIKeyWLFOLFQEMFUDHC-UHFFFAOYSA-N
XLogP2.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.00
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride?
The IUPAC name of 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride (CID 140762786) is 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride.
What is the SMILES notation for 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride?
The canonical SMILES for 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride is O=C(Cl)c1scc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride?
The InChIKey is WLFOLFQEMFUDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrCl2O3S2/c6-3-2(13(8,10)11)1-12-4(3)5(7)9/h1H.
What are the key properties of 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride?
3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride has a molecular weight of 324.00 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chlorosulfonylthiophene-2-carbonyl chloride is sourced from PubChem (CID 140762786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).