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Chemical structure of Isopropyl Benzenesulfonate

GC43917

Isopropyl Benzenesulfonate

Also known as propan-2-yl benzenesulfonate

Isopropyl benzenesulfonate is a sulfonate ester genotoxic impurity found in active pharmaceutical ingredients

ChemicalCAS6214-18-2MW200.3FormulaC9H12O3S
CAS number
6214-18-2
Molecular weight
200.3
Formula
C9H12O3S
Solubility
DMF： 30 mg/ml,DMSO： 30 mg/ml,Ethanol： 30 mg/ml,Ethanol：PBS(pH 7·2) (1：1)： 0·5 mg/ml
InChIKey
YQZZXXKFKTWDPY-UHFFFAOYSA-N
Catalogue number
GC43917
Brand
GLPBIO
Computed properties PubChem CID 12441430 · XLogP 2 · TPSA 51.8 Ų · H-bond donors 0
XLogP
2
TPSA
51.8 Ų
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

SMILES CC(C)OS(=O)(=O)C1=CC=CC=C1

Computed descriptors from PubChem (CID 12441430), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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