ethenyl hexadecane-1-sulfonate

C18H36O3S — CID 175557286

IUPACethenyl hexadecane-1-sulfonate
SMILESC=COS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C18H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21-4-2/h4H,2-3,5-18H2,1H3
InChIKeyGYZLPMMOJNKHGX-UHFFFAOYSA-N
MW332.55 g/mol
LogP5.96
Rot. Bonds17

About ethenyl hexadecane-1-sulfonate

ethenyl hexadecane-1-sulfonate (PubChem CID 175557286) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is ethenyl hexadecane-1-sulfonate.

Molecular Properties

Compound Nameethenyl hexadecane-1-sulfonate
PubChem CID175557286
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Nameethenyl hexadecane-1-sulfonate
SMILESC=COS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C18H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21-4-2/h4H,2-3,5-18H2,1H3
InChIKeyGYZLPMMOJNKHGX-UHFFFAOYSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl dodecane-1-sulfonate
CID 91372072
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
tridecyl tridecane-1-sulfonate
CID 123645713
azane;ethyl hexane-1-sulfonate
CID 174617270
fluoro octane-1-sulfonate;zirconium
CID 175196316
hexadecyl octane-1-sulfonate
CID 172859291
methyl docosane-1-sulfonate;3-methylideneaziridin-2-one
CID 174792540
CID 87587825
CID 87587825
azane;henicosyl dodecane-1-sulfonate
CID 175159978

Frequently Asked Questions

What is the IUPAC name of ethenyl hexadecane-1-sulfonate?
The IUPAC name of ethenyl hexadecane-1-sulfonate (CID 175557286) is ethenyl hexadecane-1-sulfonate.
What is the SMILES notation for ethenyl hexadecane-1-sulfonate?
The canonical SMILES for ethenyl hexadecane-1-sulfonate is C=COS(=O)(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of ethenyl hexadecane-1-sulfonate?
The InChIKey is GYZLPMMOJNKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21-4-2/h4H,2-3,5-18H2,1H3.
What are the key properties of ethenyl hexadecane-1-sulfonate?
ethenyl hexadecane-1-sulfonate has a molecular weight of 332.55 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl hexadecane-1-sulfonate is sourced from PubChem (CID 175557286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).