ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate

C15H22O5S — CID 11056130

IUPACethyl 6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCCOC(=O)CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O5S/c1-3-19-15(16)7-5-4-6-12-20-21(17,18)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyZOLUAGQMLFCVNO-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.82
Rot. Bonds9

About ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate

ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate (PubChem CID 11056130) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate.

Molecular Properties

Compound Nameethyl 6-(4-methylphenyl)sulfonyloxyhexanoate
PubChem CID11056130
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Nameethyl 6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCCOC(=O)CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O5S/c1-3-19-15(16)7-5-4-6-12-20-21(17,18)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyZOLUAGQMLFCVNO-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate?
The IUPAC name of ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate (CID 11056130) is ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate.
What is the SMILES notation for ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate?
The canonical SMILES for ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate is CCOC(=O)CCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate?
The InChIKey is ZOLUAGQMLFCVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-19-15(16)7-5-4-6-12-20-21(17,18)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3.
What are the key properties of ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate?
ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate has a molecular weight of 314.40 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylphenyl)sulfonyloxyhexanoate is sourced from PubChem (CID 11056130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).