heptanoyloxysulfinyl heptanoate

C14H26O5S — CID 91311548

IUPACheptanoyloxysulfinyl heptanoate
SMILESCCCCCCC(=O)OS(=O)OC(=O)CCCCCC
InChIInChI=1S/C14H26O5S/c1-3-5-7-9-11-13(15)18-20(17)19-14(16)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyHPLKVJRJIVIETL-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.59
Rot. Bonds12

About heptanoyloxysulfinyl heptanoate

heptanoyloxysulfinyl heptanoate (PubChem CID 91311548) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is heptanoyloxysulfinyl heptanoate.

Molecular Properties

Compound Nameheptanoyloxysulfinyl heptanoate
PubChem CID91311548
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Nameheptanoyloxysulfinyl heptanoate
SMILESCCCCCCC(=O)OS(=O)OC(=O)CCCCCC
InChIInChI=1S/C14H26O5S/c1-3-5-7-9-11-13(15)18-20(17)19-14(16)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyHPLKVJRJIVIETL-UHFFFAOYSA-N
XLogP3.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentanoyloxysulfinyl pentanoate
CID 54331487
2-oxoethoxysulfinyl decanoate
CID 174898903
hexanoyl sulfite
CID 174493276
octanoyl tridecaneperoxoate
CID 141014591
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
heptadecanoyl heptadecaneperoxoate
CID 53438513
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
heptanoyl octaneperoxoate
CID 142686679
ethane;octadecanoyl octadecanoate
CID 174636018

Frequently Asked Questions

What is the IUPAC name of heptanoyloxysulfinyl heptanoate?
The IUPAC name of heptanoyloxysulfinyl heptanoate (CID 91311548) is heptanoyloxysulfinyl heptanoate.
What is the SMILES notation for heptanoyloxysulfinyl heptanoate?
The canonical SMILES for heptanoyloxysulfinyl heptanoate is CCCCCCC(=O)OS(=O)OC(=O)CCCCCC.
What is the InChIKey of heptanoyloxysulfinyl heptanoate?
The InChIKey is HPLKVJRJIVIETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S/c1-3-5-7-9-11-13(15)18-20(17)19-14(16)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of heptanoyloxysulfinyl heptanoate?
heptanoyloxysulfinyl heptanoate has a molecular weight of 306.42 g/mol, XLogP of 3.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoyloxysulfinyl heptanoate is sourced from PubChem (CID 91311548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).