1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate

C13H28O11S4 — CID 122600077

IUPAC1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
SMILESCCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCCS(=O)(=O)OC(C)S(C)(=O)=O
InChIInChI=1S/C13H28O11S4/c1-5-9-22-28(20,21)13(3)24-27(18,19)11-8-6-7-10-26(16,17)23-12(2)25(4,14)15/h12-13H,5-11H2,1-4H3
InChIKeyUVRYBGYOLDMBPT-UHFFFAOYSA-N
MW488.62 g/mol
LogP0.34
Rot. Bonds15

About 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate

1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate (PubChem CID 122600077) has the molecular formula C13H28O11S4 and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate.

Molecular Properties

Compound Name1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
PubChem CID122600077
Molecular FormulaC13H28O11S4
Molecular Weight488.62 g/mol
Exact Mass488.05
IUPAC Name1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
SMILESCCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCCS(=O)(=O)OC(C)S(C)(=O)=O
InChIInChI=1S/C13H28O11S4/c1-5-9-22-28(20,21)13(3)24-27(18,19)11-8-6-7-10-26(16,17)23-12(2)25(4,14)15/h12-13H,5-11H2,1-4H3
InChIKeyUVRYBGYOLDMBPT-UHFFFAOYSA-N
XLogP0.34
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
CID 122600070
bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
CID 122601171
1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
CID 122600158
propyl propane-2-sulfonate
CID 19702370
propyl butane-1-sulfonate
CID 12843900
dipropan-2-yl butane-1,4-disulfonate
CID 168868085
3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
dihydroxymethyl heptane-1-sulfonate
CID 175282358
1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
CID 146230779
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
CID 89440134

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate?
The IUPAC name of 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate (CID 122600077) is 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate.
What is the SMILES notation for 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate?
The canonical SMILES for 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate is CCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCCS(=O)(=O)OC(C)S(C)(=O)=O.
What is the InChIKey of 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate?
The InChIKey is UVRYBGYOLDMBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O11S4/c1-5-9-22-28(20,21)13(3)24-27(18,19)11-8-6-7-10-26(16,17)23-12(2)25(4,14)15/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate?
1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate has a molecular weight of 488.62 g/mol, XLogP of 0.34, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate is sourced from PubChem (CID 122600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).