(2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate

C14H9BrClNO4S — CID 26531674

IUPAC(2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H9BrClNO4S/c1-20-13-5-3-10(15)7-14(13)22(18,19)21-12-4-2-9(8-17)6-11(12)16/h2-7H,1H3
InChIKeyXPKUPQLUBGFPKV-UHFFFAOYSA-N
MW402.65 g/mol
LogP3.75
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate

(2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate (PubChem CID 26531674) has the molecular formula C14H9BrClNO4S and a molecular weight of 402.65 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate
PubChem CID26531674
Molecular FormulaC14H9BrClNO4S
Molecular Weight402.65 g/mol
Exact Mass400.91
IUPAC Name(2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H9BrClNO4S/c1-20-13-5-3-10(15)7-14(13)22(18,19)21-12-4-2-9(8-17)6-11(12)16/h2-7H,1H3
InChIKeyXPKUPQLUBGFPKV-UHFFFAOYSA-N
XLogP3.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate (CID 26531674) is (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate is COc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C#N)cc1Cl.
What is the InChIKey of (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate?
The InChIKey is XPKUPQLUBGFPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO4S/c1-20-13-5-3-10(15)7-14(13)22(18,19)21-12-4-2-9(8-17)6-11(12)16/h2-7H,1H3.
What are the key properties of (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate?
(2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate has a molecular weight of 402.65 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 5-bromo-2-methoxybenzenesulfonate is sourced from PubChem (CID 26531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).