2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid

C15H11Br3O5S — CID 156666384

IUPAC2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
SMILESCc1c(OC(=O)c2cc(Br)cc(Br)c2Br)ccc(S(=O)(=O)O)c1C
InChIInChI=1S/C15H11Br3O5S/c1-7-8(2)13(24(20,21)22)4-3-12(7)23-15(19)10-5-9(16)6-11(17)14(10)18/h3-6H,1-2H3,(H,20,21,22)
InChIKeyPEBYMAFJZQJNFQ-UHFFFAOYSA-N
MW543.03 g/mol
LogP5.06
Rot. Bonds3

About 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid

2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid (PubChem CID 156666384) has the molecular formula C15H11Br3O5S and a molecular weight of 543.03 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
PubChem CID156666384
Molecular FormulaC15H11Br3O5S
Molecular Weight543.03 g/mol
Exact Mass539.79
IUPAC Name2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
SMILESCc1c(OC(=O)c2cc(Br)cc(Br)c2Br)ccc(S(=O)(=O)O)c1C
InChIInChI=1S/C15H11Br3O5S/c1-7-8(2)13(24(20,21)22)4-3-12(7)23-15(19)10-5-9(16)6-11(17)14(10)18/h3-6H,1-2H3,(H,20,21,22)
InChIKeyPEBYMAFJZQJNFQ-UHFFFAOYSA-N
XLogP5.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666251
4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666365
ethyl 2,3,5-tribromobenzoate
CID 112694304
2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
CID 156666413
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
CID 131880702
CID 131880702
2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid
CID 170012568
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid (CID 156666384) is 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid is Cc1c(OC(=O)c2cc(Br)cc(Br)c2Br)ccc(S(=O)(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
The InChIKey is PEBYMAFJZQJNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br3O5S/c1-7-8(2)13(24(20,21)22)4-3-12(7)23-15(19)10-5-9(16)6-11(17)14(10)18/h3-6H,1-2H3,(H,20,21,22).
What are the key properties of 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid has a molecular weight of 543.03 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 156666384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).