octyl propane-1-sulfonate

C11H24O3S — CID 19702367

IUPACoctyl propane-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)CCC
InChIInChI=1S/C11H24O3S/c1-3-5-6-7-8-9-10-14-15(12,13)11-4-2/h3-11H2,1-2H3
InChIKeyHDKXIDKROJDMSL-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.10
Rot. Bonds10

About octyl propane-1-sulfonate

octyl propane-1-sulfonate (PubChem CID 19702367) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is octyl propane-1-sulfonate.

Molecular Properties

Compound Nameoctyl propane-1-sulfonate
PubChem CID19702367
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Nameoctyl propane-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)CCC
InChIInChI=1S/C11H24O3S/c1-3-5-6-7-8-9-10-14-15(12,13)11-4-2/h3-11H2,1-2H3
InChIKeyHDKXIDKROJDMSL-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.10
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

tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
butyl pentane-1-sulfonate
CID 87956203
pentyl ethanesulfonate
CID 19609002
pentyl 2-hydroxyethanesulfonate
CID 87090117
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147

Frequently Asked Questions

What is the IUPAC name of octyl propane-1-sulfonate?
The IUPAC name of octyl propane-1-sulfonate (CID 19702367) is octyl propane-1-sulfonate.
What is the SMILES notation for octyl propane-1-sulfonate?
The canonical SMILES for octyl propane-1-sulfonate is CCCCCCCCOS(=O)(=O)CCC.
What is the InChIKey of octyl propane-1-sulfonate?
The InChIKey is HDKXIDKROJDMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-3-5-6-7-8-9-10-14-15(12,13)11-4-2/h3-11H2,1-2H3.
What are the key properties of octyl propane-1-sulfonate?
octyl propane-1-sulfonate has a molecular weight of 236.38 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl propane-1-sulfonate is sourced from PubChem (CID 19702367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).