2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate

C11H14O4S — CID 11770613

IUPAC2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CO2)cc1
InChIInChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-7-6-10-8-14-10/h2-5,10H,6-8H2,1H3
InChIKeyOOCUYWYPDMKZOQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds5

About 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate

2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 11770613) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate
PubChem CID11770613
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CO2)cc1
InChIInChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-7-6-10-8-14-10/h2-5,10H,6-8H2,1H3
InChIKeyOOCUYWYPDMKZOQ-UHFFFAOYSA-N
XLogP1.49
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate (CID 11770613) is 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CO2)cc1.
What is the InChIKey of 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is OOCUYWYPDMKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-7-6-10-8-14-10/h2-5,10H,6-8H2,1H3.
What are the key properties of 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate?
2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11770613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).