(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate

C12H16O4S — CID 5461213

IUPAC(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)COC2)cc1
InChIInChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
InChIKeyPZOQQSOZRVZCMC-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.74
Rot. Bonds4

About (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate

(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 5461213) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID5461213
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)COC2)cc1
InChIInChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
InChIKeyPZOQQSOZRVZCMC-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.74
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

dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate
CID 23683539
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate (CID 5461213) is (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)COC2)cc1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is PZOQQSOZRVZCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3.
What are the key properties of (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).