ethanesulfonic acid;octane-1,2,8-triol

C14H36O12S3 — CID 173057717

IUPACethanesulfonic acid;octane-1,2,8-triol
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.CCS(=O)(=O)O.OCCCCCCC(O)CO
InChIInChI=1S/C8H18O3.3C2H6O3S/c9-6-4-2-1-3-5-8(11)7-10;3*1-2-6(3,4)5/h8-11H,1-7H2;3*2H2,1H3,(H,3,4,5)
InChIKeyHROPQEJQFYTKNB-UHFFFAOYSA-N
MW492.63 g/mol
LogP-0.04
Rot. Bonds10

About ethanesulfonic acid;octane-1,2,8-triol

ethanesulfonic acid;octane-1,2,8-triol (PubChem CID 173057717) has the molecular formula C14H36O12S3 and a molecular weight of 492.63 g/mol. Its IUPAC name is ethanesulfonic acid;octane-1,2,8-triol.

Molecular Properties

Compound Nameethanesulfonic acid;octane-1,2,8-triol
PubChem CID173057717
Molecular FormulaC14H36O12S3
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC Nameethanesulfonic acid;octane-1,2,8-triol
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.CCS(=O)(=O)O.OCCCCCCC(O)CO
InChIInChI=1S/C8H18O3.3C2H6O3S/c9-6-4-2-1-3-5-8(11)7-10;3*1-2-6(3,4)5/h8-11H,1-7H2;3*2H2,1H3,(H,3,4,5)
InChIKeyHROPQEJQFYTKNB-UHFFFAOYSA-N
XLogP-0.04
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

decane-1,10-diol;nonane-1,2-diol
CID 174889231
hexane-1,2-diol;hexane-1,2,6-triol
CID 22728671
ethoxyethane;hexane-1,2,6-triol
CID 19434693
dodecane-1,2,11,12-tetrol
CID 71392430
benzenesulfonic acid;heptane-1,2,7-triol
CID 173057650
icosane-1,18-diol
CID 87114916
(2R)-nonadecane-1,2-diol
CID 124511707
decane-1,8-diol
CID 160857478
undecane-1,9-diol
CID 56629636
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;octane-1,2,8-triol?
The IUPAC name of ethanesulfonic acid;octane-1,2,8-triol (CID 173057717) is ethanesulfonic acid;octane-1,2,8-triol.
What is the SMILES notation for ethanesulfonic acid;octane-1,2,8-triol?
The canonical SMILES for ethanesulfonic acid;octane-1,2,8-triol is CCS(=O)(=O)O.CCS(=O)(=O)O.CCS(=O)(=O)O.OCCCCCCC(O)CO.
What is the InChIKey of ethanesulfonic acid;octane-1,2,8-triol?
The InChIKey is HROPQEJQFYTKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.3C2H6O3S/c9-6-4-2-1-3-5-8(11)7-10;3*1-2-6(3,4)5/h8-11H,1-7H2;3*2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;octane-1,2,8-triol?
ethanesulfonic acid;octane-1,2,8-triol has a molecular weight of 492.63 g/mol, XLogP of -0.04, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;octane-1,2,8-triol is sourced from PubChem (CID 173057717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).