(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate

C17H19BrO3S — CID 146145770

IUPAC(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C17H19BrO3S/c1-11(2)14-5-7-15(8-6-14)21-22(19,20)17-10-16(18)12(3)9-13(17)4/h5-11H,1-4H3
InChIKeyDIZKMNZOOQPRRM-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.96
Rot. Bonds4

About (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate

(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate (PubChem CID 146145770) has the molecular formula C17H19BrO3S and a molecular weight of 383.31 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
PubChem CID146145770
Molecular FormulaC17H19BrO3S
Molecular Weight383.31 g/mol
Exact Mass382.02
IUPAC Name(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C17H19BrO3S/c1-11(2)14-5-7-15(8-6-14)21-22(19,20)17-10-16(18)12(3)9-13(17)4/h5-11H,1-4H3
InChIKeyDIZKMNZOOQPRRM-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.96
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 (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
The IUPAC name of (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate (CID 146145770) is (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
The canonical SMILES for (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(C)C)cc2)cc1Br.
What is the InChIKey of (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
The InChIKey is DIZKMNZOOQPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3S/c1-11(2)14-5-7-15(8-6-14)21-22(19,20)17-10-16(18)12(3)9-13(17)4/h5-11H,1-4H3.
What are the key properties of (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate has a molecular weight of 383.31 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 146145770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).