2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid

C8H18O6S2 — CID 90415242

IUPAC2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid
SMILESCC(C)C(C)(C)OS(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C8H18O6S2/c1-7(2)8(3,4)14-16(12,13)6-5-15(9,10)11/h7H,5-6H2,1-4H3,(H,9,10,11)
InChIKeyZWWJBNMNNHFAGI-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.66
Rot. Bonds6

About 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid

2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid (PubChem CID 90415242) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid
PubChem CID90415242
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid
SMILESCC(C)C(C)(C)OS(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C8H18O6S2/c1-7(2)8(3,4)14-16(12,13)6-5-15(9,10)11/h7H,5-6H2,1-4H3,(H,9,10,11)
InChIKeyZWWJBNMNNHFAGI-UHFFFAOYSA-N
XLogP0.66
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-sulfoethylsulfonyloxysulfonyl)ethanesulfonic acid
CID 87128284
3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid
CID 141160981
2-acetyloxysulfonylethanesulfonic acid
CID 174889510
2-trimethylsilyloxysulfonylethanesulfonic acid
CID 87764518
4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
CID 87611121
ethane-1,2-disulfonic acid;methane
CID 161397392
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
CID 123492178
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid?
The IUPAC name of 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid (CID 90415242) is 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid?
The canonical SMILES for 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid is CC(C)C(C)(C)OS(=O)(=O)CCS(=O)(=O)O.
What is the InChIKey of 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid?
The InChIKey is ZWWJBNMNNHFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-7(2)8(3,4)14-16(12,13)6-5-15(9,10)11/h7H,5-6H2,1-4H3,(H,9,10,11).
What are the key properties of 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid?
2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid has a molecular weight of 274.36 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbutan-2-yloxysulfonyl)ethanesulfonic acid is sourced from PubChem (CID 90415242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).