methyl 8-nonylsulfinyloctanoate

C18H36O3S — CID 14034862

IUPACmethyl 8-nonylsulfinyloctanoate
SMILESCCCCCCCCCS(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C18H36O3S/c1-3-4-5-6-7-10-13-16-22(20)17-14-11-8-9-12-15-18(19)21-2/h3-17H2,1-2H3
InChIKeyDLQRSBKWLFZMAW-UHFFFAOYSA-N
MW332.55 g/mol
LogP5.00
Rot. Bonds16

About methyl 8-nonylsulfinyloctanoate

methyl 8-nonylsulfinyloctanoate (PubChem CID 14034862) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is methyl 8-nonylsulfinyloctanoate.

Molecular Properties

Compound Namemethyl 8-nonylsulfinyloctanoate
PubChem CID14034862
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Namemethyl 8-nonylsulfinyloctanoate
SMILESCCCCCCCCCS(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C18H36O3S/c1-3-4-5-6-7-10-13-16-22(20)17-14-11-8-9-12-15-18(19)21-2/h3-17H2,1-2H3
InChIKeyDLQRSBKWLFZMAW-UHFFFAOYSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 8-nonylsulfinyloctanoate?
The IUPAC name of methyl 8-nonylsulfinyloctanoate (CID 14034862) is methyl 8-nonylsulfinyloctanoate.
What is the SMILES notation for methyl 8-nonylsulfinyloctanoate?
The canonical SMILES for methyl 8-nonylsulfinyloctanoate is CCCCCCCCCS(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-nonylsulfinyloctanoate?
The InChIKey is DLQRSBKWLFZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S/c1-3-4-5-6-7-10-13-16-22(20)17-14-11-8-9-12-15-18(19)21-2/h3-17H2,1-2H3.
What are the key properties of methyl 8-nonylsulfinyloctanoate?
methyl 8-nonylsulfinyloctanoate has a molecular weight of 332.55 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-nonylsulfinyloctanoate is sourced from PubChem (CID 14034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).