(4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate

C17H19BrO4S — CID 34119170

IUPAC(4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19BrO4S/c1-17(2,3)12-5-8-14(9-6-12)22-23(19,20)16-11-13(18)7-10-15(16)21-4/h5-11H,1-4H3
InChIKeyOMDJPMXCCDEAMA-UHFFFAOYSA-N
MW399.31 g/mol
LogP4.52
Rot. Bonds4

About (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate

(4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate (PubChem CID 34119170) has the molecular formula C17H19BrO4S and a molecular weight of 399.31 g/mol. Its IUPAC name is (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate
PubChem CID34119170
Molecular FormulaC17H19BrO4S
Molecular Weight399.31 g/mol
Exact Mass398.02
IUPAC Name(4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19BrO4S/c1-17(2,3)12-5-8-14(9-6-12)22-23(19,20)16-11-13(18)7-10-15(16)21-4/h5-11H,1-4H3
InChIKeyOMDJPMXCCDEAMA-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate (CID 34119170) is (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate is COc1ccc(Br)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate?
The InChIKey is OMDJPMXCCDEAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO4S/c1-17(2,3)12-5-8-14(9-6-12)22-23(19,20)16-11-13(18)7-10-15(16)21-4/h5-11H,1-4H3.
What are the key properties of (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate?
(4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate has a molecular weight of 399.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 5-bromo-2-methoxybenzenesulfonate is sourced from PubChem (CID 34119170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).