propan-2-yl 2-(trifluoromethyl)benzenesulfonate

C10H11F3O3S — CID 11076432

IUPACpropan-2-yl 2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)OS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-7(2)16-17(14,15)9-6-4-3-5-8(9)10(11,12)13/h3-7H,1-2H3
InChIKeyZQKHDVJJKDPBBB-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.82
Rot. Bonds3

About propan-2-yl 2-(trifluoromethyl)benzenesulfonate

propan-2-yl 2-(trifluoromethyl)benzenesulfonate (PubChem CID 11076432) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is propan-2-yl 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-(trifluoromethyl)benzenesulfonate
PubChem CID11076432
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Namepropan-2-yl 2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)OS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-7(2)16-17(14,15)9-6-4-3-5-8(9)10(11,12)13/h3-7H,1-2H3
InChIKeyZQKHDVJJKDPBBB-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.82
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 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of propan-2-yl 2-(trifluoromethyl)benzenesulfonate (CID 11076432) is propan-2-yl 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for propan-2-yl 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for propan-2-yl 2-(trifluoromethyl)benzenesulfonate is CC(C)OS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of propan-2-yl 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZQKHDVJJKDPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-7(2)16-17(14,15)9-6-4-3-5-8(9)10(11,12)13/h3-7H,1-2H3.
What are the key properties of propan-2-yl 2-(trifluoromethyl)benzenesulfonate?
propan-2-yl 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 268.26 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 11076432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).