(3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate

C10H3BrCl4O3S2 — CID 2805405

IUPAC(3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C10H3BrCl4O3S2/c11-7-8(10(15)19-9(7)14)20(16,17)18-4-1-2-5(12)6(13)3-4/h1-3H
InChIKeyZSVWYZQPLYQVBU-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.89
Rot. Bonds3

About (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate

(3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate (PubChem CID 2805405) has the molecular formula C10H3BrCl4O3S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate
PubChem CID2805405
Molecular FormulaC10H3BrCl4O3S2
Molecular Weight456.98 g/mol
Exact Mass453.75
IUPAC Name(3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1c(Cl)sc(Cl)c1Br
InChIInChI=1S/C10H3BrCl4O3S2/c11-7-8(10(15)19-9(7)14)20(16,17)18-4-1-2-5(12)6(13)3-4/h1-3H
InChIKeyZSVWYZQPLYQVBU-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate?
The IUPAC name of (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate (CID 2805405) is (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate.
What is the SMILES notation for (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate?
The canonical SMILES for (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate is O=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1c(Cl)sc(Cl)c1Br.
What is the InChIKey of (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate?
The InChIKey is ZSVWYZQPLYQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrCl4O3S2/c11-7-8(10(15)19-9(7)14)20(16,17)18-4-1-2-5(12)6(13)3-4/h1-3H.
What are the key properties of (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate?
(3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate has a molecular weight of 456.98 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 4-bromo-2,5-dichlorothiophene-3-sulfonate is sourced from PubChem (CID 2805405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).