2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate

C13H18O5S — CID 57476979

IUPAC2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCOCO2)cc1
InChIInChI=1S/C13H18O5S/c1-11-2-4-13(5-3-11)19(14,15)18-9-7-12-6-8-16-10-17-12/h2-5,12H,6-10H2,1H3
InChIKeyHSQADTKQDWXRJG-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.85
Rot. Bonds5

About 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate

2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 57476979) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
PubChem CID57476979
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCOCO2)cc1
InChIInChI=1S/C13H18O5S/c1-11-2-4-13(5-3-11)19(14,15)18-9-7-12-6-8-16-10-17-12/h2-5,12H,6-10H2,1H3
InChIKeyHSQADTKQDWXRJG-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.85
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-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 118947151
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(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
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
CID 177176391

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate (CID 57476979) is 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CCOCO2)cc1.
What is the InChIKey of 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is HSQADTKQDWXRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-11-2-4-13(5-3-11)19(14,15)18-9-7-12-6-8-16-10-17-12/h2-5,12H,6-10H2,1H3.
What are the key properties of 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate?
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).