2-methylpropyl 3-ethylbenzenesulfonate

C12H18O3S — CID 22436754

IUPAC2-methylpropyl 3-ethylbenzenesulfonate
SMILESCCc1cccc(S(=O)(=O)OCC(C)C)c1
InChIInChI=1S/C12H18O3S/c1-4-11-6-5-7-12(8-11)16(13,14)15-9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyBCEJVCGUMAJTHU-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.61
Rot. Bonds5

About 2-methylpropyl 3-ethylbenzenesulfonate

2-methylpropyl 3-ethylbenzenesulfonate (PubChem CID 22436754) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-methylpropyl 3-ethylbenzenesulfonate.

Molecular Properties

Compound Name2-methylpropyl 3-ethylbenzenesulfonate
PubChem CID22436754
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-methylpropyl 3-ethylbenzenesulfonate
SMILESCCc1cccc(S(=O)(=O)OCC(C)C)c1
InChIInChI=1S/C12H18O3S/c1-4-11-6-5-7-12(8-11)16(13,14)15-9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyBCEJVCGUMAJTHU-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.61
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 2-methylpropyl 3-ethylbenzenesulfonate?
The IUPAC name of 2-methylpropyl 3-ethylbenzenesulfonate (CID 22436754) is 2-methylpropyl 3-ethylbenzenesulfonate.
What is the SMILES notation for 2-methylpropyl 3-ethylbenzenesulfonate?
The canonical SMILES for 2-methylpropyl 3-ethylbenzenesulfonate is CCc1cccc(S(=O)(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 3-ethylbenzenesulfonate?
The InChIKey is BCEJVCGUMAJTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-11-6-5-7-12(8-11)16(13,14)15-9-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 2-methylpropyl 3-ethylbenzenesulfonate?
2-methylpropyl 3-ethylbenzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-ethylbenzenesulfonate is sourced from PubChem (CID 22436754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).