bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate

C13H28O12S4 — CID 122601171

IUPACbis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
SMILESCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCCS(=O)(=O)OC(C)S(=O)(=O)OCC
InChIInChI=1S/C13H28O12S4/c1-5-22-28(18,19)12(3)24-26(14,15)10-8-7-9-11-27(16,17)25-13(4)29(20,21)23-6-2/h12-13H,5-11H2,1-4H3
InChIKeyOSMLIYQHPOSALV-UHFFFAOYSA-N
MW504.62 g/mol
LogP0.27
Rot. Bonds16

About bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate

bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate (PubChem CID 122601171) has the molecular formula C13H28O12S4 and a molecular weight of 504.62 g/mol. Its IUPAC name is bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate.

Molecular Properties

Compound Namebis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
PubChem CID122601171
Molecular FormulaC13H28O12S4
Molecular Weight504.62 g/mol
Exact Mass504.05
IUPAC Namebis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
SMILESCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCCS(=O)(=O)OC(C)S(=O)(=O)OCC
InChIInChI=1S/C13H28O12S4/c1-5-22-28(18,19)12(3)24-26(14,15)10-8-7-9-11-27(16,17)25-13(4)29(20,21)23-6-2/h12-13H,5-11H2,1-4H3
InChIKeyOSMLIYQHPOSALV-UHFFFAOYSA-N
XLogP0.27
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077
1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
CID 122600070
1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
CID 122600158
dipropan-2-yl butane-1,4-disulfonate
CID 168868085
ethyl decane-1-sulfonate
CID 22672297
ethyl dodecane-1-sulfonate
CID 91372072
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270
1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
CID 146230779
3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
dihydroxymethyl heptane-1-sulfonate
CID 175282358
3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
CID 89440134

Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate?
The IUPAC name of bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate (CID 122601171) is bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate.
What is the SMILES notation for bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate?
The canonical SMILES for bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate is CCOS(=O)(=O)C(C)OS(=O)(=O)CCCCCS(=O)(=O)OC(C)S(=O)(=O)OCC.
What is the InChIKey of bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate?
The InChIKey is OSMLIYQHPOSALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O12S4/c1-5-22-28(18,19)12(3)24-26(14,15)10-8-7-9-11-27(16,17)25-13(4)29(20,21)23-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate?
bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate has a molecular weight of 504.62 g/mol, XLogP of 0.27, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate is sourced from PubChem (CID 122601171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).