(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate

C12H7BrClFO3S — CID 26947930

IUPAC(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H7BrClFO3S/c13-8-1-4-10(5-2-8)19(16,17)18-12-6-3-9(15)7-11(12)14/h1-7H
InChIKeySNWSTOXPIMAJRS-UHFFFAOYSA-N
MW365.61 g/mol
LogP4.01
Rot. Bonds3

About (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate

(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate (PubChem CID 26947930) has the molecular formula C12H7BrClFO3S and a molecular weight of 365.61 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate
PubChem CID26947930
Molecular FormulaC12H7BrClFO3S
Molecular Weight365.61 g/mol
Exact Mass363.90
IUPAC Name(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H7BrClFO3S/c13-8-1-4-10(5-2-8)19(16,17)18-12-6-3-9(15)7-11(12)14/h1-7H
InChIKeySNWSTOXPIMAJRS-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate?
The IUPAC name of (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate (CID 26947930) is (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate is O=S(=O)(Oc1ccc(F)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate?
The InChIKey is SNWSTOXPIMAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFO3S/c13-8-1-4-10(5-2-8)19(16,17)18-12-6-3-9(15)7-11(12)14/h1-7H.
What are the key properties of (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate?
(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate has a molecular weight of 365.61 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate is sourced from PubChem (CID 26947930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).