[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

C15H20O6S — CID 10496519

IUPAC[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C15H20O6S/c1-10-4-6-11(7-5-10)22(16,17)19-9-12-14(20-12)13-8-18-15(2,3)21-13/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyBPQNIWPUHRSFTR-BFHYXJOUSA-N
MW328.39 g/mol
LogP1.62
Rot. Bonds5

About [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10496519) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10496519
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C15H20O6S/c1-10-4-6-11(7-5-10)22(16,17)19-9-12-14(20-12)13-8-18-15(2,3)21-13/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyBPQNIWPUHRSFTR-BFHYXJOUSA-N
XLogP1.62
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
Glycidyl tosylate
CID 160868
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 10496519) is [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BPQNIWPUHRSFTR-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H20O6S/c1-10-4-6-11(7-5-10)22(16,17)19-9-12-14(20-12)13-8-18-15(2,3)21-13/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 328.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10496519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).