methyl 8-(4-methylphenyl)sulfonyloxyoctanoate

C16H24O5S — CID 536810

IUPACmethyl 8-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCOC(=O)CCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O5S/c1-14-9-11-15(12-10-14)22(18,19)21-13-7-5-3-4-6-8-16(17)20-2/h9-12H,3-8,13H2,1-2H3
InChIKeyZJYPTOIUONGQIX-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.21
Rot. Bonds10

About methyl 8-(4-methylphenyl)sulfonyloxyoctanoate

methyl 8-(4-methylphenyl)sulfonyloxyoctanoate (PubChem CID 536810) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 8-(4-methylphenyl)sulfonyloxyoctanoate.

Molecular Properties

Compound Namemethyl 8-(4-methylphenyl)sulfonyloxyoctanoate
PubChem CID536810
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Namemethyl 8-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCOC(=O)CCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O5S/c1-14-9-11-15(12-10-14)22(18,19)21-13-7-5-3-4-6-8-16(17)20-2/h9-12H,3-8,13H2,1-2H3
InChIKeyZJYPTOIUONGQIX-UHFFFAOYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.21
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 methyl 8-(4-methylphenyl)sulfonyloxyoctanoate?
The IUPAC name of methyl 8-(4-methylphenyl)sulfonyloxyoctanoate (CID 536810) is methyl 8-(4-methylphenyl)sulfonyloxyoctanoate.
What is the SMILES notation for methyl 8-(4-methylphenyl)sulfonyloxyoctanoate?
The canonical SMILES for methyl 8-(4-methylphenyl)sulfonyloxyoctanoate is COC(=O)CCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 8-(4-methylphenyl)sulfonyloxyoctanoate?
The InChIKey is ZJYPTOIUONGQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-14-9-11-15(12-10-14)22(18,19)21-13-7-5-3-4-6-8-16(17)20-2/h9-12H,3-8,13H2,1-2H3.
What are the key properties of methyl 8-(4-methylphenyl)sulfonyloxyoctanoate?
methyl 8-(4-methylphenyl)sulfonyloxyoctanoate has a molecular weight of 328.43 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-methylphenyl)sulfonyloxyoctanoate is sourced from PubChem (CID 536810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).