propan-2-yl 4-bromobenzenesulfonate

C9H11BrO3S — CID 14663137

IUPACpropan-2-yl 4-bromobenzenesulfonate
SMILESCC(C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO3S/c1-7(2)13-14(11,12)9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKeyLCYWFZCQQWMLIR-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.56
Rot. Bonds3

About propan-2-yl 4-bromobenzenesulfonate

propan-2-yl 4-bromobenzenesulfonate (PubChem CID 14663137) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is propan-2-yl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 4-bromobenzenesulfonate
PubChem CID14663137
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Namepropan-2-yl 4-bromobenzenesulfonate
SMILESCC(C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO3S/c1-7(2)13-14(11,12)9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKeyLCYWFZCQQWMLIR-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.56
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 propan-2-yl 4-bromobenzenesulfonate?
The IUPAC name of propan-2-yl 4-bromobenzenesulfonate (CID 14663137) is propan-2-yl 4-bromobenzenesulfonate.
What is the SMILES notation for propan-2-yl 4-bromobenzenesulfonate?
The canonical SMILES for propan-2-yl 4-bromobenzenesulfonate is CC(C)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 4-bromobenzenesulfonate?
The InChIKey is LCYWFZCQQWMLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-7(2)13-14(11,12)9-5-3-8(10)4-6-9/h3-7H,1-2H3.
What are the key properties of propan-2-yl 4-bromobenzenesulfonate?
propan-2-yl 4-bromobenzenesulfonate has a molecular weight of 279.16 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromobenzenesulfonate is sourced from PubChem (CID 14663137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).