(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate

C16H15BrCl2O3S — CID 146147494

IUPAC(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)ccc1C(C)C
InChIInChI=1S/C16H15BrCl2O3S/c1-9(2)12-5-4-11(6-10(12)3)22-23(20,21)16-8-15(19)14(18)7-13(16)17/h4-9H,1-3H3
InChIKeyFAFDAEOXLDNJIZ-UHFFFAOYSA-N
MW438.17 g/mol
LogP5.96
Rot. Bonds4

About (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate

(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate (PubChem CID 146147494) has the molecular formula C16H15BrCl2O3S and a molecular weight of 438.17 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate
PubChem CID146147494
Molecular FormulaC16H15BrCl2O3S
Molecular Weight438.17 g/mol
Exact Mass435.93
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)ccc1C(C)C
InChIInChI=1S/C16H15BrCl2O3S/c1-9(2)12-5-4-11(6-10(12)3)22-23(20,21)16-8-15(19)14(18)7-13(16)17/h4-9H,1-3H3
InChIKeyFAFDAEOXLDNJIZ-UHFFFAOYSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.17
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate (CID 146147494) is (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate is Cc1cc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)ccc1C(C)C.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate?
The InChIKey is FAFDAEOXLDNJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2O3S/c1-9(2)12-5-4-11(6-10(12)3)22-23(20,21)16-8-15(19)14(18)7-13(16)17/h4-9H,1-3H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate?
(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate has a molecular weight of 438.17 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate is sourced from PubChem (CID 146147494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).