2-ethylhexyl tridecyl sulfite

C21H44O3S — CID 6420778

IUPAC2-ethylhexyl tridecyl sulfite
SMILESCCCCCCCCCCCCCOS(=O)OCC(CC)CCCC
InChIInChI=1S/C21H44O3S/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-25(22)24-20-21(6-3)18-8-5-2/h21H,4-20H2,1-3H3
InChIKeyGGIHERDYYQHCIQ-UHFFFAOYSA-N
MW376.65 g/mol
LogP7.13
Rot. Bonds20

About 2-ethylhexyl tridecyl sulfite

2-ethylhexyl tridecyl sulfite (PubChem CID 6420778) has the molecular formula C21H44O3S and a molecular weight of 376.65 g/mol. Its IUPAC name is 2-ethylhexyl tridecyl sulfite.

Molecular Properties

Compound Name2-ethylhexyl tridecyl sulfite
PubChem CID6420778
Molecular FormulaC21H44O3S
Molecular Weight376.65 g/mol
Exact Mass376.30
IUPAC Name2-ethylhexyl tridecyl sulfite
SMILESCCCCCCCCCCCCCOS(=O)OCC(CC)CCCC
InChIInChI=1S/C21H44O3S/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-25(22)24-20-21(6-3)18-8-5-2/h21H,4-20H2,1-3H3
InChIKeyGGIHERDYYQHCIQ-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 57.13
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 2-ethylhexyl tridecyl sulfite?
The IUPAC name of 2-ethylhexyl tridecyl sulfite (CID 6420778) is 2-ethylhexyl tridecyl sulfite.
What is the SMILES notation for 2-ethylhexyl tridecyl sulfite?
The canonical SMILES for 2-ethylhexyl tridecyl sulfite is CCCCCCCCCCCCCOS(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl tridecyl sulfite?
The InChIKey is GGIHERDYYQHCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3S/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-25(22)24-20-21(6-3)18-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of 2-ethylhexyl tridecyl sulfite?
2-ethylhexyl tridecyl sulfite has a molecular weight of 376.65 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl tridecyl sulfite is sourced from PubChem (CID 6420778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).