2,2-dimethylpropyl 4-bromobenzenesulfonate

C11H15BrO3S — CID 2802228

IUPAC2,2-dimethylpropyl 4-bromobenzenesulfonate
SMILESCC(C)(C)COS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrO3S/c1-11(2,3)8-15-16(13,14)10-6-4-9(12)5-7-10/h4-7H,8H2,1-3H3
InChIKeyPVJBARUAGAVJSY-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.20
Rot. Bonds3

About 2,2-dimethylpropyl 4-bromobenzenesulfonate

2,2-dimethylpropyl 4-bromobenzenesulfonate (PubChem CID 2802228) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-bromobenzenesulfonate
PubChem CID2802228
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name2,2-dimethylpropyl 4-bromobenzenesulfonate
SMILESCC(C)(C)COS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrO3S/c1-11(2,3)8-15-16(13,14)10-6-4-9(12)5-7-10/h4-7H,8H2,1-3H3
InChIKeyPVJBARUAGAVJSY-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.20
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 2,2-dimethylpropyl 4-bromobenzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 4-bromobenzenesulfonate (CID 2802228) is 2,2-dimethylpropyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 4-bromobenzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 4-bromobenzenesulfonate is CC(C)(C)COS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2,2-dimethylpropyl 4-bromobenzenesulfonate?
The InChIKey is PVJBARUAGAVJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-11(2,3)8-15-16(13,14)10-6-4-9(12)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-bromobenzenesulfonate?
2,2-dimethylpropyl 4-bromobenzenesulfonate has a molecular weight of 307.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-bromobenzenesulfonate is sourced from PubChem (CID 2802228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).