bis(2-methylpropyl) propane-1,3-disulfonate

C11H24O6S2 — CID 50938907

IUPACbis(2-methylpropyl) propane-1,3-disulfonate
SMILESCC(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C11H24O6S2/c1-10(2)8-16-18(12,13)6-5-7-19(14,15)17-9-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyWMMSPSHKZFBLLS-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.38
Rot. Bonds10

About bis(2-methylpropyl) propane-1,3-disulfonate

bis(2-methylpropyl) propane-1,3-disulfonate (PubChem CID 50938907) has the molecular formula C11H24O6S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is bis(2-methylpropyl) propane-1,3-disulfonate.

Molecular Properties

Compound Namebis(2-methylpropyl) propane-1,3-disulfonate
PubChem CID50938907
Molecular FormulaC11H24O6S2
Molecular Weight316.44 g/mol
Exact Mass316.10
IUPAC Namebis(2-methylpropyl) propane-1,3-disulfonate
SMILESCC(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C11H24O6S2/c1-10(2)8-16-18(12,13)6-5-7-19(14,15)17-9-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyWMMSPSHKZFBLLS-UHFFFAOYSA-N
XLogP1.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) propane-1,3-disulfonate?
The IUPAC name of bis(2-methylpropyl) propane-1,3-disulfonate (CID 50938907) is bis(2-methylpropyl) propane-1,3-disulfonate.
What is the SMILES notation for bis(2-methylpropyl) propane-1,3-disulfonate?
The canonical SMILES for bis(2-methylpropyl) propane-1,3-disulfonate is CC(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) propane-1,3-disulfonate?
The InChIKey is WMMSPSHKZFBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O6S2/c1-10(2)8-16-18(12,13)6-5-7-19(14,15)17-9-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of bis(2-methylpropyl) propane-1,3-disulfonate?
bis(2-methylpropyl) propane-1,3-disulfonate has a molecular weight of 316.44 g/mol, XLogP of 1.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) propane-1,3-disulfonate is sourced from PubChem (CID 50938907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).