oxiran-2-ylmethyl 2-methylbenzenesulfonate

C10H12O4S — CID 18997202

IUPACoxiran-2-ylmethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC1CO1
InChIInChI=1S/C10H12O4S/c1-8-4-2-3-5-10(8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3
InChIKeyKFYMWUPKJOLHLX-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.10
Rot. Bonds4

About oxiran-2-ylmethyl 2-methylbenzenesulfonate

oxiran-2-ylmethyl 2-methylbenzenesulfonate (PubChem CID 18997202) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylbenzenesulfonate
PubChem CID18997202
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Nameoxiran-2-ylmethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC1CO1
InChIInChI=1S/C10H12O4S/c1-8-4-2-3-5-10(8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3
InChIKeyKFYMWUPKJOLHLX-UHFFFAOYSA-N
XLogP1.10
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.10
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 oxiran-2-ylmethyl 2-methylbenzenesulfonate?
The IUPAC name of oxiran-2-ylmethyl 2-methylbenzenesulfonate (CID 18997202) is oxiran-2-ylmethyl 2-methylbenzenesulfonate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylbenzenesulfonate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylbenzenesulfonate?
The InChIKey is KFYMWUPKJOLHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-8-4-2-3-5-10(8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3.
What are the key properties of oxiran-2-ylmethyl 2-methylbenzenesulfonate?
oxiran-2-ylmethyl 2-methylbenzenesulfonate has a molecular weight of 228.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 18997202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).