ethanesulfonic acid;2-methylpropane-2-sulfonic acid

C6H16O6S2 — CID 88898016

IUPACethanesulfonic acid;2-methylpropane-2-sulfonic acid
SMILESCC(C)(C)S(=O)(=O)O.CCS(=O)(=O)O
InChIInChI=1S/C4H10O3S.C2H6O3S/c1-4(2,3)8(5,6)7;1-2-6(3,4)5/h1-3H3,(H,5,6,7);2H2,1H3,(H,3,4,5)
InChIKeyPERSMULDVKVIQH-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.57
Rot. Bonds1

About ethanesulfonic acid;2-methylpropane-2-sulfonic acid

ethanesulfonic acid;2-methylpropane-2-sulfonic acid (PubChem CID 88898016) has the molecular formula C6H16O6S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethanesulfonic acid;2-methylpropane-2-sulfonic acid.

Molecular Properties

Compound Nameethanesulfonic acid;2-methylpropane-2-sulfonic acid
PubChem CID88898016
Molecular FormulaC6H16O6S2
Molecular Weight248.32 g/mol
Exact Mass248.04
IUPAC Nameethanesulfonic acid;2-methylpropane-2-sulfonic acid
SMILESCC(C)(C)S(=O)(=O)O.CCS(=O)(=O)O
InChIInChI=1S/C4H10O3S.C2H6O3S/c1-4(2,3)8(5,6)7;1-2-6(3,4)5/h1-3H3,(H,5,6,7);2H2,1H3,(H,3,4,5)
InChIKeyPERSMULDVKVIQH-UHFFFAOYSA-N
XLogP0.57
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-methylpropane-2-sulfonic acid?
The IUPAC name of ethanesulfonic acid;2-methylpropane-2-sulfonic acid (CID 88898016) is ethanesulfonic acid;2-methylpropane-2-sulfonic acid.
What is the SMILES notation for ethanesulfonic acid;2-methylpropane-2-sulfonic acid?
The canonical SMILES for ethanesulfonic acid;2-methylpropane-2-sulfonic acid is CC(C)(C)S(=O)(=O)O.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;2-methylpropane-2-sulfonic acid?
The InChIKey is PERSMULDVKVIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C2H6O3S/c1-4(2,3)8(5,6)7;1-2-6(3,4)5/h1-3H3,(H,5,6,7);2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-methylpropane-2-sulfonic acid?
ethanesulfonic acid;2-methylpropane-2-sulfonic acid has a molecular weight of 248.32 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-methylpropane-2-sulfonic acid is sourced from PubChem (CID 88898016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).