ethanesulfonic acid;propane-1,3-diol

C7H20O8S2 — CID 87127973

IUPACethanesulfonic acid;propane-1,3-diol
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.OCCCO
InChIInChI=1S/C3H8O2.2C2H6O3S/c4-2-1-3-5;2*1-2-6(3,4)5/h4-5H,1-3H2;2*2H2,1H3,(H,3,4,5)
InChIKeyDGWLBGVWYPKOBH-UHFFFAOYSA-N
MW296.36 g/mol
LogP-0.85
Rot. Bonds4

About ethanesulfonic acid;propane-1,3-diol

ethanesulfonic acid;propane-1,3-diol (PubChem CID 87127973) has the molecular formula C7H20O8S2 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethanesulfonic acid;propane-1,3-diol.

Molecular Properties

Compound Nameethanesulfonic acid;propane-1,3-diol
PubChem CID87127973
Molecular FormulaC7H20O8S2
Molecular Weight296.36 g/mol
Exact Mass296.06
IUPAC Nameethanesulfonic acid;propane-1,3-diol
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.OCCCO
InChIInChI=1S/C3H8O2.2C2H6O3S/c4-2-1-3-5;2*1-2-6(3,4)5/h4-5H,1-3H2;2*2H2,1H3,(H,3,4,5)
InChIKeyDGWLBGVWYPKOBH-UHFFFAOYSA-N
XLogP-0.85
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692
ethanesulfonic acid;hexahydrofluoride
CID 174503180
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;zinc
CID 87105443
ethanesulfonic acid;pentane
CID 174496196
pentan-1-ol;sulfuric acid
CID 87844098
acetic acid;ethane-1,2-diol;ethanesulfonic acid
CID 87347528
CID 172802604
CID 172802604
acetic acid;methanesulfonic acid;propane-1,3-diol
CID 87347488
sulfuric acid;tetradecan-1-ol
CID 87699970
ethanesulfonic acid;octane-1,2,8-triol
CID 173057717
propan-1-ol;sulfuric acid
CID 18757021

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;propane-1,3-diol?
The IUPAC name of ethanesulfonic acid;propane-1,3-diol (CID 87127973) is ethanesulfonic acid;propane-1,3-diol.
What is the SMILES notation for ethanesulfonic acid;propane-1,3-diol?
The canonical SMILES for ethanesulfonic acid;propane-1,3-diol is CCS(=O)(=O)O.CCS(=O)(=O)O.OCCCO.
What is the InChIKey of ethanesulfonic acid;propane-1,3-diol?
The InChIKey is DGWLBGVWYPKOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2C2H6O3S/c4-2-1-3-5;2*1-2-6(3,4)5/h4-5H,1-3H2;2*2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;propane-1,3-diol?
ethanesulfonic acid;propane-1,3-diol has a molecular weight of 296.36 g/mol, XLogP of -0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;propane-1,3-diol is sourced from PubChem (CID 87127973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).