[(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

C12H16O5S — CID 59253203

IUPAC[(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COCCO2)cc1
InChIInChI=1S/C12H16O5S/c1-10-2-4-12(5-3-10)18(13,14)17-9-11-8-15-6-7-16-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyJOMHMWCSNNGYNP-LLVKDONJSA-N
MW272.32 g/mol
LogP1.12
Rot. Bonds4

About [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59253203) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID59253203
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name[(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COCCO2)cc1
InChIInChI=1S/C12H16O5S/c1-10-2-4-12(5-3-10)18(13,14)17-9-11-8-15-6-7-16-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyJOMHMWCSNNGYNP-LLVKDONJSA-N
XLogP1.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (CID 59253203) is [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COCCO2)cc1.
What is the InChIKey of [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JOMHMWCSNNGYNP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O5S/c1-10-2-4-12(5-3-10)18(13,14)17-9-11-8-15-6-7-16-11/h2-5,11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 272.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59253203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).