2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate

C15H22O5S — CID 14605481

IUPAC2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C15H22O5S/c1-12-4-6-14(7-5-12)21(16,17)20-9-8-13-10-18-15(2,3)19-11-13/h4-7,13H,8-11H2,1-3H3
InChIKeyMMPNVZLECCDNGB-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.49
Rot. Bonds5

About 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate

2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 14605481) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate
PubChem CID14605481
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C15H22O5S/c1-12-4-6-14(7-5-12)21(16,17)20-9-8-13-10-18-15(2,3)19-11-13/h4-7,13H,8-11H2,1-3H3
InChIKeyMMPNVZLECCDNGB-UHFFFAOYSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.49
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 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate (CID 14605481) is 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2COC(C)(C)OC2)cc1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is MMPNVZLECCDNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12-4-6-14(7-5-12)21(16,17)20-9-8-13-10-18-15(2,3)19-11-13/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate?
2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxan-5-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14605481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).