ethyl 2-(4-methylphenyl)sulfonyloctanoate

C17H26O4S — CID 14567856

IUPACethyl 2-(4-methylphenyl)sulfonyloctanoate
SMILESCCCCCCC(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O4S/c1-4-6-7-8-9-16(17(18)21-5-2)22(19,20)15-12-10-14(3)11-13-15/h10-13,16H,4-9H2,1-3H3
InChIKeyNSELUZYKLBMGBD-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.67
Rot. Bonds9

About ethyl 2-(4-methylphenyl)sulfonyloctanoate

ethyl 2-(4-methylphenyl)sulfonyloctanoate (PubChem CID 14567856) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyloctanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyloctanoate
PubChem CID14567856
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyloctanoate
SMILESCCCCCCC(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O4S/c1-4-6-7-8-9-16(17(18)21-5-2)22(19,20)15-12-10-14(3)11-13-15/h10-13,16H,4-9H2,1-3H3
InChIKeyNSELUZYKLBMGBD-UHFFFAOYSA-N
XLogP3.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloctanoate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloctanoate (CID 14567856) is ethyl 2-(4-methylphenyl)sulfonyloctanoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyloctanoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyloctanoate is CCCCCCC(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyloctanoate?
The InChIKey is NSELUZYKLBMGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-4-6-7-8-9-16(17(18)21-5-2)22(19,20)15-12-10-14(3)11-13-15/h10-13,16H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyloctanoate?
ethyl 2-(4-methylphenyl)sulfonyloctanoate has a molecular weight of 326.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyloctanoate is sourced from PubChem (CID 14567856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).