2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate

C11H14O4S — CID 11770614

IUPAC2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2CO2)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/t10-/m1/s1
InChIKeyOOCUYWYPDMKZOQ-SNVBAGLBSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds5

About 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate

2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11770614) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11770614
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2CO2)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/t10-/m1/s1
InChIKeyOOCUYWYPDMKZOQ-SNVBAGLBSA-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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Related Compounds

3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
CID 57476979
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 118947151
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate (CID 11770614) is 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H]2CO2)cc1.
What is the InChIKey of 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is OOCUYWYPDMKZOQ-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of 2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2R)-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-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11770614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).