propan-2-yl 2,4-dimethylbenzenesulfonate

C11H16O3S — CID 139246299

IUPACpropan-2-yl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)c(C)c1
InChIInChI=1S/C11H16O3S/c1-8(2)14-15(12,13)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3
InChIKeyOQUNNPVRPRXNLL-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.42
Rot. Bonds3

About propan-2-yl 2,4-dimethylbenzenesulfonate

propan-2-yl 2,4-dimethylbenzenesulfonate (PubChem CID 139246299) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethylbenzenesulfonate
PubChem CID139246299
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namepropan-2-yl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)c(C)c1
InChIInChI=1S/C11H16O3S/c1-8(2)14-15(12,13)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3
InChIKeyOQUNNPVRPRXNLL-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.42
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 2,4-dimethylbenzenesulfonate?
The IUPAC name of propan-2-yl 2,4-dimethylbenzenesulfonate (CID 139246299) is propan-2-yl 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 2,4-dimethylbenzenesulfonate?
The canonical SMILES for propan-2-yl 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C)c(C)c1.
What is the InChIKey of propan-2-yl 2,4-dimethylbenzenesulfonate?
The InChIKey is OQUNNPVRPRXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8(2)14-15(12,13)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3.
What are the key properties of propan-2-yl 2,4-dimethylbenzenesulfonate?
propan-2-yl 2,4-dimethylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 139246299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).