(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate

C13H16O6S — CID 87579253

IUPAC(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(C=O)CO2)cc1
InChIInChI=1S/C13H16O6S/c1-10-2-4-13(5-3-10)20(15,16)19-9-12-8-17-11(6-14)7-18-12/h2-6,11-12H,7-9H2,1H3
InChIKeyQXPPRXLIVHTUSM-UHFFFAOYSA-N
MW300.33 g/mol
LogP0.68
Rot. Bonds5

About (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate

(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 87579253) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID87579253
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(C=O)CO2)cc1
InChIInChI=1S/C13H16O6S/c1-10-2-4-13(5-3-10)20(15,16)19-9-12-8-17-11(6-14)7-18-12/h2-6,11-12H,7-9H2,1H3
InChIKeyQXPPRXLIVHTUSM-UHFFFAOYSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
CID 157192430
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
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
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
CID 164605278
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370

Frequently Asked Questions

What is the IUPAC name of (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate (CID 87579253) is (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(C=O)CO2)cc1.
What is the InChIKey of (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is QXPPRXLIVHTUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-10-2-4-13(5-3-10)20(15,16)19-9-12-8-17-11(6-14)7-18-12/h2-6,11-12H,7-9H2,1H3.
What are the key properties of (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate?
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 300.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87579253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).