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

C12H16O4S — CID 86732633

IUPAC2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CCO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-2-4-12(5-3-10)17(13,14)16-9-7-11-6-8-15-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyRXCLJWUUAOGMHR-LLVKDONJSA-N
MW256.32 g/mol
LogP1.88
Rot. Bonds5

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

2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 86732633) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID86732633
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CCO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-2-4-12(5-3-10)17(13,14)16-9-7-11-6-8-15-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyRXCLJWUUAOGMHR-LLVKDONJSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
CID 57476979
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
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-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
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
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate (CID 86732633) is 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@H]2CCO2)cc1.
What is the InChIKey of 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is RXCLJWUUAOGMHR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-2-4-12(5-3-10)17(13,14)16-9-7-11-6-8-15-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86732633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).