(2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate

C17H18BrClO3S — CID 2800334

IUPAC(2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Cl)cc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C17H18BrClO3S/c1-11-5-7-13(8-6-11)23(20,21)22-16-14(18)9-12(10-15(16)19)17(2,3)4/h5-10H,1-4H3
InChIKeyAZGDZTTYPUKKCJ-UHFFFAOYSA-N
MW417.75 g/mol
LogP5.48
Rot. Bonds3

About (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate

(2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate (PubChem CID 2800334) has the molecular formula C17H18BrClO3S and a molecular weight of 417.75 g/mol. Its IUPAC name is (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate
PubChem CID2800334
Molecular FormulaC17H18BrClO3S
Molecular Weight417.75 g/mol
Exact Mass415.98
IUPAC Name(2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Cl)cc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C17H18BrClO3S/c1-11-5-7-13(8-6-11)23(20,21)22-16-14(18)9-12(10-15(16)19)17(2,3)4/h5-10H,1-4H3
InChIKeyAZGDZTTYPUKKCJ-UHFFFAOYSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.75
LogP ≤ 55.48
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-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate (CID 2800334) is (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate?
The InChIKey is AZGDZTTYPUKKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO3S/c1-11-5-7-13(8-6-11)23(20,21)22-16-14(18)9-12(10-15(16)19)17(2,3)4/h5-10H,1-4H3.
What are the key properties of (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate?
(2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate has a molecular weight of 417.75 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-tert-butyl-6-chlorophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2800334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).