methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate

C13H16O5S — CID 19049213

IUPACmethyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1=COC(C)(C)O1
InChIInChI=1S/C13H16O5S/c1-9-5-6-12(19(14,15)16-4)10(7-9)11-8-17-13(2,3)18-11/h5-8H,1-4H3
InChIKeyLJPCSMHDIWZWFF-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.41
Rot. Bonds3

About methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate

methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate (PubChem CID 19049213) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate
PubChem CID19049213
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Namemethyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1=COC(C)(C)O1
InChIInChI=1S/C13H16O5S/c1-9-5-6-12(19(14,15)16-4)10(7-9)11-8-17-13(2,3)18-11/h5-8H,1-4H3
InChIKeyLJPCSMHDIWZWFF-UHFFFAOYSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
CID 87407173
methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
CID 118560250
methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate
CID 90893450
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
CID 175552480
methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate
CID 91613466
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
CID 87090994
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
2-methoxy-4-methylbenzenesulfonyl fluoride
CID 141209179
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate (CID 19049213) is methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1=COC(C)(C)O1.
What is the InChIKey of methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate?
The InChIKey is LJPCSMHDIWZWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-9-5-6-12(19(14,15)16-4)10(7-9)11-8-17-13(2,3)18-11/h5-8H,1-4H3.
What are the key properties of methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate?
methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate has a molecular weight of 284.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate is sourced from PubChem (CID 19049213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).