1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate

C12H26O11S4 — CID 122600070

IUPAC1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
SMILESCCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)S(C)(=O)=O
InChIInChI=1S/C12H26O11S4/c1-5-8-21-27(19,20)12(3)23-26(17,18)10-7-6-9-25(15,16)22-11(2)24(4,13)14/h11-12H,5-10H2,1-4H3
InChIKeyZDBFXUUZIDSQIW-UHFFFAOYSA-N
MW474.60 g/mol
LogP-0.05
Rot. Bonds14

About 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate

1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate (PubChem CID 122600070) has the molecular formula C12H26O11S4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate.

Molecular Properties

Compound Name1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
PubChem CID122600070
Molecular FormulaC12H26O11S4
Molecular Weight474.60 g/mol
Exact Mass474.04
IUPAC Name1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
SMILESCCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)S(C)(=O)=O
InChIInChI=1S/C12H26O11S4/c1-5-8-21-27(19,20)12(3)23-26(17,18)10-7-6-9-25(15,16)22-11(2)24(4,13)14/h11-12H,5-10H2,1-4H3
InChIKeyZDBFXUUZIDSQIW-UHFFFAOYSA-N
XLogP-0.05
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 5-0.05
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) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077
1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
CID 122600158
bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
CID 122601171
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
propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate
CID 122599996
azane;propyl pentane-2-sulfonate
CID 174806625
1-cyclohexyloxysulfonylethyl 6-(1-cyclohexyloxysulfonylethoxy)hexane-1-sulfonate
CID 146230779
butyl pentane-1-sulfonate
CID 87956203
dihydroxymethyl heptane-1-sulfonate
CID 175282358

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate?
The IUPAC name of 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate (CID 122600070) is 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate.
What is the SMILES notation for 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate?
The canonical SMILES for 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate is CCCOS(=O)(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)S(C)(=O)=O.
What is the InChIKey of 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate?
The InChIKey is ZDBFXUUZIDSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O11S4/c1-5-8-21-27(19,20)12(3)23-26(17,18)10-7-6-9-25(15,16)22-11(2)24(4,13)14/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate?
1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate has a molecular weight of 474.60 g/mol, XLogP of -0.05, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methylsulfonylethyl) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate is sourced from PubChem (CID 122600070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).