1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate

C12H26O11S4 — CID 122600158

IUPAC1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
SMILESCC(C)OS(=O)(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)S(C)(=O)=O
InChIInChI=1S/C12H26O11S4/c1-10(2)21-27(19,20)12(4)23-26(17,18)9-7-6-8-25(15,16)22-11(3)24(5,13)14/h10-12H,6-9H2,1-5H3
InChIKeyUJFVZIKPKFBEFE-UHFFFAOYSA-N
MW474.60 g/mol
LogP-0.05
Rot. Bonds13

About 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate

1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate (PubChem CID 122600158) 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-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate.

Molecular Properties

Compound Name1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
PubChem CID122600158
Molecular FormulaC12H26O11S4
Molecular Weight474.60 g/mol
Exact Mass474.04
IUPAC Name1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate
SMILESCC(C)OS(=O)(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)S(C)(=O)=O
InChIInChI=1S/C12H26O11S4/c1-10(2)21-27(19,20)12(4)23-26(17,18)9-7-6-8-25(15,16)22-11(3)24(5,13)14/h10-12H,6-9H2,1-5H3
InChIKeyUJFVZIKPKFBEFE-UHFFFAOYSA-N
XLogP-0.05
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
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) 4-O-(1-propoxysulfonylethyl) butane-1,4-disulfonate
CID 122600070
dipropan-2-yl butane-1,4-disulfonate
CID 168868085
1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077
bis(1-ethoxysulfonylethyl) pentane-1,5-disulfonate
CID 122601171
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
dipropan-2-yl sulfate
CID 18096
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate
CID 122599996
propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
CID 57297955

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate?
The IUPAC name of 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate (CID 122600158) is 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate.
What is the SMILES notation for 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate?
The canonical SMILES for 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate is CC(C)OS(=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-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate?
The InChIKey is UJFVZIKPKFBEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O11S4/c1-10(2)21-27(19,20)12(4)23-26(17,18)9-7-6-8-25(15,16)22-11(3)24(5,13)14/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate?
1-O-(1-methylsulfonylethyl) 4-O-(1-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate has a molecular weight of 474.60 g/mol, XLogP of -0.05, 13 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-propan-2-yloxysulfonylethyl) butane-1,4-disulfonate is sourced from PubChem (CID 122600158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).