ethyl dodecane-1-sulfonate

C14H30O3S — CID 91372072

IUPACethyl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)OCC
InChIInChI=1S/C14H30O3S/c1-3-5-6-7-8-9-10-11-12-13-14-18(15,16)17-4-2/h3-14H2,1-2H3
InChIKeyANPBIEBXVZSOEE-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.27
Rot. Bonds13

About ethyl dodecane-1-sulfonate

ethyl dodecane-1-sulfonate (PubChem CID 91372072) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is ethyl dodecane-1-sulfonate.

Molecular Properties

Compound Nameethyl dodecane-1-sulfonate
PubChem CID91372072
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Nameethyl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)OCC
InChIInChI=1S/C14H30O3S/c1-3-5-6-7-8-9-10-11-12-13-14-18(15,16)17-4-2/h3-14H2,1-2H3
InChIKeyANPBIEBXVZSOEE-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
hydroxymethyl heptane-1-sulfonate
CID 174685391
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
butyl pentane-1-sulfonate
CID 87956203
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071

Frequently Asked Questions

What is the IUPAC name of ethyl dodecane-1-sulfonate?
The IUPAC name of ethyl dodecane-1-sulfonate (CID 91372072) is ethyl dodecane-1-sulfonate.
What is the SMILES notation for ethyl dodecane-1-sulfonate?
The canonical SMILES for ethyl dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)OCC.
What is the InChIKey of ethyl dodecane-1-sulfonate?
The InChIKey is ANPBIEBXVZSOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-3-5-6-7-8-9-10-11-12-13-14-18(15,16)17-4-2/h3-14H2,1-2H3.
What are the key properties of ethyl dodecane-1-sulfonate?
ethyl dodecane-1-sulfonate has a molecular weight of 278.46 g/mol, XLogP of 4.27, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl dodecane-1-sulfonate is sourced from PubChem (CID 91372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).