propan-2-yl 3-ethylbenzenesulfonate

C11H16O3S — CID 22436829

IUPACpropan-2-yl 3-ethylbenzenesulfonate
SMILESCCc1cccc(S(=O)(=O)OC(C)C)c1
InChIInChI=1S/C11H16O3S/c1-4-10-6-5-7-11(8-10)15(12,13)14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyGICMRCHRCAGGRS-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.36
Rot. Bonds4

About propan-2-yl 3-ethylbenzenesulfonate

propan-2-yl 3-ethylbenzenesulfonate (PubChem CID 22436829) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is propan-2-yl 3-ethylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 3-ethylbenzenesulfonate
PubChem CID22436829
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namepropan-2-yl 3-ethylbenzenesulfonate
SMILESCCc1cccc(S(=O)(=O)OC(C)C)c1
InChIInChI=1S/C11H16O3S/c1-4-10-6-5-7-11(8-10)15(12,13)14-9(2)3/h5-9H,4H2,1-3H3
InChIKeyGICMRCHRCAGGRS-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.36
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 3-ethylbenzenesulfonate?
The IUPAC name of propan-2-yl 3-ethylbenzenesulfonate (CID 22436829) is propan-2-yl 3-ethylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 3-ethylbenzenesulfonate?
The canonical SMILES for propan-2-yl 3-ethylbenzenesulfonate is CCc1cccc(S(=O)(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-ethylbenzenesulfonate?
The InChIKey is GICMRCHRCAGGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-10-6-5-7-11(8-10)15(12,13)14-9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of propan-2-yl 3-ethylbenzenesulfonate?
propan-2-yl 3-ethylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-ethylbenzenesulfonate is sourced from PubChem (CID 22436829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).