ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate

C17H25ClO4S — CID 170850342

IUPACethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate
SMILESCCOC(=O)CCCCC(CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25ClO4S/c1-3-22-17(19)7-5-4-6-15(12-13-18)23(20,21)16-10-8-14(2)9-11-16/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyJVANPBUJKVKXCS-UHFFFAOYSA-N
MW360.90 g/mol
LogP3.89
Rot. Bonds10

About ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate

ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate (PubChem CID 170850342) has the molecular formula C17H25ClO4S and a molecular weight of 360.90 g/mol. Its IUPAC name is ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate.

Molecular Properties

Compound Nameethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate
PubChem CID170850342
Molecular FormulaC17H25ClO4S
Molecular Weight360.90 g/mol
Exact Mass360.12
IUPAC Nameethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate
SMILESCCOC(=O)CCCCC(CCCl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25ClO4S/c1-3-22-17(19)7-5-4-6-15(12-13-18)23(20,21)16-10-8-14(2)9-11-16/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyJVANPBUJKVKXCS-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate?
The IUPAC name of ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate (CID 170850342) is ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate.
What is the SMILES notation for ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate?
The canonical SMILES for ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate is CCOC(=O)CCCCC(CCCl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate?
The InChIKey is JVANPBUJKVKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO4S/c1-3-22-17(19)7-5-4-6-15(12-13-18)23(20,21)16-10-8-14(2)9-11-16/h8-11,15H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate?
ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate has a molecular weight of 360.90 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-6-(4-methylphenyl)sulfonyloctanoate is sourced from PubChem (CID 170850342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).