5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride

C6HBrCl2N2O10S3 — CID 54335107

IUPAC5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride
SMILESO=[N+]([O-])c1c(S(=O)(=O)Cl)cc(S(=O)(=O)Br)c([N+](=O)[O-])c1S(=O)(=O)Cl
InChIInChI=1S/C6HBrCl2N2O10S3/c7-22(16,17)2-1-3(23(8,18)19)5(11(14)15)6(24(9,20)21)4(2)10(12)13/h1H
InChIKeyTUXOWXLOMFCLGX-UHFFFAOYSA-N
MW508.09 g/mol
LogP1.44
Rot. Bonds5

About 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride

5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride (PubChem CID 54335107) has the molecular formula C6HBrCl2N2O10S3 and a molecular weight of 508.09 g/mol. Its IUPAC name is 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride.

Molecular Properties

Compound Name5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride
PubChem CID54335107
Molecular FormulaC6HBrCl2N2O10S3
Molecular Weight508.09 g/mol
Exact Mass505.74
IUPAC Name5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride
SMILESO=[N+]([O-])c1c(S(=O)(=O)Cl)cc(S(=O)(=O)Br)c([N+](=O)[O-])c1S(=O)(=O)Cl
InChIInChI=1S/C6HBrCl2N2O10S3/c7-22(16,17)2-1-3(23(8,18)19)5(11(14)15)6(24(9,20)21)4(2)10(12)13/h1H
InChIKeyTUXOWXLOMFCLGX-UHFFFAOYSA-N
XLogP1.44
TPSA188.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.09
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride 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 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride?
The IUPAC name of 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride (CID 54335107) is 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride.
What is the SMILES notation for 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride?
The canonical SMILES for 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride is O=[N+]([O-])c1c(S(=O)(=O)Cl)cc(S(=O)(=O)Br)c([N+](=O)[O-])c1S(=O)(=O)Cl.
What is the InChIKey of 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride?
The InChIKey is TUXOWXLOMFCLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBrCl2N2O10S3/c7-22(16,17)2-1-3(23(8,18)19)5(11(14)15)6(24(9,20)21)4(2)10(12)13/h1H.
What are the key properties of 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride?
5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride has a molecular weight of 508.09 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromosulfonyl-2,4-dinitrobenzene-1,3-disulfonyl chloride is sourced from PubChem (CID 54335107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).