[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate

C15H22O5S — CID 18003711

IUPAC[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
SMILESCc1ccc(C(COS(C)(=O)=O)OC2CCCCO2)cc1
InChIInChI=1S/C15H22O5S/c1-12-6-8-13(9-7-12)14(11-19-21(2,16)17)20-15-5-3-4-10-18-15/h6-9,14-15H,3-5,10-11H2,1-2H3
InChIKeyJDUBFXXJYOOGPU-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.56
Rot. Bonds6

About [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate

[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate (PubChem CID 18003711) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
PubChem CID18003711
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
SMILESCc1ccc(C(COS(C)(=O)=O)OC2CCCCO2)cc1
InChIInChI=1S/C15H22O5S/c1-12-6-8-13(9-7-12)14(11-19-21(2,16)17)20-15-5-3-4-10-18-15/h6-9,14-15H,3-5,10-11H2,1-2H3
InChIKeyJDUBFXXJYOOGPU-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.56
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-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The IUPAC name of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate (CID 18003711) is [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate.
What is the SMILES notation for [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The canonical SMILES for [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate is Cc1ccc(C(COS(C)(=O)=O)OC2CCCCO2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The InChIKey is JDUBFXXJYOOGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12-6-8-13(9-7-12)14(11-19-21(2,16)17)20-15-5-3-4-10-18-15/h6-9,14-15H,3-5,10-11H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate is sourced from PubChem (CID 18003711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).