(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate

C11H14O4S — CID 14237194

IUPAC(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CO2)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(12,13)15-8-11(2)7-14-11/h3-6H,7-8H2,1-2H3
InChIKeyYITODUZHQFVOEZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds4

About (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate

(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 14237194) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID14237194
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CO2)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(12,13)15-8-11(2)7-14-11/h3-6H,7-8H2,1-2H3
InChIKeyYITODUZHQFVOEZ-UHFFFAOYSA-N
XLogP1.49
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756569
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol
CID 71334555
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate (CID 14237194) is (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)CO2)cc1.
What is the InChIKey of (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is YITODUZHQFVOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(12,13)15-8-11(2)7-14-11/h3-6H,7-8H2,1-2H3.
What are the key properties of (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate?
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14237194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).