[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O5S — CID 168857183

IUPAC[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CO[C@H](C)CO2)cc1
InChIInChI=1S/C13H18O5S/c1-10-3-5-13(6-4-10)19(14,15)18-9-12-8-16-11(2)7-17-12/h3-6,11-12H,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyBPVIBDHKWIMROY-VXGBXAGGSA-N
MW286.35 g/mol
LogP1.50
Rot. Bonds4

About [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 168857183) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID168857183
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CO[C@H](C)CO2)cc1
InChIInChI=1S/C13H18O5S/c1-10-3-5-13(6-4-10)19(14,15)18-9-12-8-16-11(2)7-17-12/h3-6,11-12H,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyBPVIBDHKWIMROY-VXGBXAGGSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.50
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

2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
CID 157192430
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (CID 168857183) is [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@H](C)CO2)cc1.
What is the InChIKey of [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BPVIBDHKWIMROY-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-3-5-13(6-4-10)19(14,15)18-9-12-8-16-11(2)7-17-12/h3-6,11-12H,7-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168857183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).