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

C14H30O6S2 — CID 89482789

IUPACbis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate
SMILESCC(OS(=O)(=O)CCS(=O)(=O)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H30O6S2/c1-11(13(3,4)5)19-21(15,16)9-10-22(17,18)20-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyZZRVBMXCHYYXHI-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.55
Rot. Bonds7

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

bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate (PubChem CID 89482789) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate
PubChem CID89482789
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Namebis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate
SMILESCC(OS(=O)(=O)CCS(=O)(=O)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H30O6S2/c1-11(13(3,4)5)19-21(15,16)9-10-22(17,18)20-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyZZRVBMXCHYYXHI-UHFFFAOYSA-N
XLogP2.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate?
The IUPAC name of bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate (CID 89482789) is bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate.
What is the SMILES notation for bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate?
The canonical SMILES for bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate is CC(OS(=O)(=O)CCS(=O)(=O)OC(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate?
The InChIKey is ZZRVBMXCHYYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6S2/c1-11(13(3,4)5)19-21(15,16)9-10-22(17,18)20-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3.
What are the key properties of bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate?
bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate has a molecular weight of 358.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbutan-2-yl) ethane-1,2-disulfonate is sourced from PubChem (CID 89482789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).