azane;ethyl hexane-1-sulfonate

C8H21NO3S — CID 174617270

IUPACazane;ethyl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OCC.N
InChIInChI=1S/C8H18O3S.H3N/c1-3-5-6-7-8-12(9,10)11-4-2;/h3-8H2,1-2H3;1H3
InChIKeyJZRMNIMUNRCHOG-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.10
Rot. Bonds7

About azane;ethyl hexane-1-sulfonate

azane;ethyl hexane-1-sulfonate (PubChem CID 174617270) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is azane;ethyl hexane-1-sulfonate.

Molecular Properties

Compound Nameazane;ethyl hexane-1-sulfonate
PubChem CID174617270
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC Nameazane;ethyl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OCC.N
InChIInChI=1S/C8H18O3S.H3N/c1-3-5-6-7-8-12(9,10)11-4-2;/h3-8H2,1-2H3;1H3
InChIKeyJZRMNIMUNRCHOG-UHFFFAOYSA-N
XLogP2.10
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
azane;henicosyl dodecane-1-sulfonate
CID 175159978
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
hydroxymethyl heptane-1-sulfonate
CID 174685391
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 azane;ethyl hexane-1-sulfonate?
The IUPAC name of azane;ethyl hexane-1-sulfonate (CID 174617270) is azane;ethyl hexane-1-sulfonate.
What is the SMILES notation for azane;ethyl hexane-1-sulfonate?
The canonical SMILES for azane;ethyl hexane-1-sulfonate is CCCCCCS(=O)(=O)OCC.N.
What is the InChIKey of azane;ethyl hexane-1-sulfonate?
The InChIKey is JZRMNIMUNRCHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S.H3N/c1-3-5-6-7-8-12(9,10)11-4-2;/h3-8H2,1-2H3;1H3.
What are the key properties of azane;ethyl hexane-1-sulfonate?
azane;ethyl hexane-1-sulfonate has a molecular weight of 211.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl hexane-1-sulfonate is sourced from PubChem (CID 174617270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).