bis(2-methylpentan-3-yl) ethane-1,2-disulfonate

C14H30O6S2 — CID 89483317

IUPACbis(2-methylpentan-3-yl) ethane-1,2-disulfonate
SMILESCCC(OS(=O)(=O)CCS(=O)(=O)OC(CC)C(C)C)C(C)C
InChIInChI=1S/C14H30O6S2/c1-7-13(11(3)4)19-21(15,16)9-10-22(17,18)20-14(8-2)12(5)6/h11-14H,7-10H2,1-6H3
InChIKeyXZPDIBIYKZEHEX-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.55
Rot. Bonds11

About bis(2-methylpentan-3-yl) ethane-1,2-disulfonate

bis(2-methylpentan-3-yl) ethane-1,2-disulfonate (PubChem CID 89483317) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is bis(2-methylpentan-3-yl) ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis(2-methylpentan-3-yl) ethane-1,2-disulfonate
PubChem CID89483317
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Namebis(2-methylpentan-3-yl) ethane-1,2-disulfonate
SMILESCCC(OS(=O)(=O)CCS(=O)(=O)OC(CC)C(C)C)C(C)C
InChIInChI=1S/C14H30O6S2/c1-7-13(11(3)4)19-21(15,16)9-10-22(17,18)20-14(8-2)12(5)6/h11-14H,7-10H2,1-6H3
InChIKeyXZPDIBIYKZEHEX-UHFFFAOYSA-N
XLogP2.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.55
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-methylpentan-3-yl) ethane-1,2-disulfonate?
The IUPAC name of bis(2-methylpentan-3-yl) ethane-1,2-disulfonate (CID 89483317) is bis(2-methylpentan-3-yl) ethane-1,2-disulfonate.
What is the SMILES notation for bis(2-methylpentan-3-yl) ethane-1,2-disulfonate?
The canonical SMILES for bis(2-methylpentan-3-yl) ethane-1,2-disulfonate is CCC(OS(=O)(=O)CCS(=O)(=O)OC(CC)C(C)C)C(C)C.
What is the InChIKey of bis(2-methylpentan-3-yl) ethane-1,2-disulfonate?
The InChIKey is XZPDIBIYKZEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6S2/c1-7-13(11(3)4)19-21(15,16)9-10-22(17,18)20-14(8-2)12(5)6/h11-14H,7-10H2,1-6H3.
What are the key properties of bis(2-methylpentan-3-yl) ethane-1,2-disulfonate?
bis(2-methylpentan-3-yl) ethane-1,2-disulfonate has a molecular weight of 358.52 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentan-3-yl) ethane-1,2-disulfonate is sourced from PubChem (CID 89483317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).