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

C13H28O6S2 — CID 50940427

IUPACbis(2,2-dimethylpropyl) propane-1,3-disulfonate
SMILESCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C13H28O6S2/c1-12(2,3)10-18-20(14,15)8-7-9-21(16,17)19-11-13(4,5)6/h7-11H2,1-6H3
InChIKeyLJHHYMGKDKWGBG-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.16
Rot. Bonds8

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

bis(2,2-dimethylpropyl) propane-1,3-disulfonate (PubChem CID 50940427) has the molecular formula C13H28O6S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) propane-1,3-disulfonate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) propane-1,3-disulfonate
PubChem CID50940427
Molecular FormulaC13H28O6S2
Molecular Weight344.50 g/mol
Exact Mass344.13
IUPAC Namebis(2,2-dimethylpropyl) propane-1,3-disulfonate
SMILESCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C13H28O6S2/c1-12(2,3)10-18-20(14,15)8-7-9-21(16,17)19-11-13(4,5)6/h7-11H2,1-6H3
InChIKeyLJHHYMGKDKWGBG-UHFFFAOYSA-N
XLogP2.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.16
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(2,2-dimethylpropyl) propane-1,3-disulfonate?
The IUPAC name of bis(2,2-dimethylpropyl) propane-1,3-disulfonate (CID 50940427) is bis(2,2-dimethylpropyl) propane-1,3-disulfonate.
What is the SMILES notation for bis(2,2-dimethylpropyl) propane-1,3-disulfonate?
The canonical SMILES for bis(2,2-dimethylpropyl) propane-1,3-disulfonate is CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) propane-1,3-disulfonate?
The InChIKey is LJHHYMGKDKWGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6S2/c1-12(2,3)10-18-20(14,15)8-7-9-21(16,17)19-11-13(4,5)6/h7-11H2,1-6H3.
What are the key properties of bis(2,2-dimethylpropyl) propane-1,3-disulfonate?
bis(2,2-dimethylpropyl) propane-1,3-disulfonate has a molecular weight of 344.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) propane-1,3-disulfonate is sourced from PubChem (CID 50940427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).