3,3-dimethylbutane-1-sulfonic acid

C6H14O3S — CID 4293192

IUPAC3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(C)CCS(=O)(=O)O
InChIInChI=1S/C6H14O3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H,7,8,9)
InChIKeySWJVHJZZBCLYLA-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.31
Rot. Bonds2

About 3,3-dimethylbutane-1-sulfonic acid

3,3-dimethylbutane-1-sulfonic acid (PubChem CID 4293192) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-dimethylbutane-1-sulfonic acid
PubChem CID4293192
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(C)CCS(=O)(=O)O
InChIInChI=1S/C6H14O3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H,7,8,9)
InChIKeySWJVHJZZBCLYLA-UHFFFAOYSA-N
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152
diazanium;3,3-dimethylbutane-1-sulfonate;hydrogen sulfate
CID 155673965
3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
CID 25054883
azane;3,3-diethylpentane-1-sulfonic acid
CID 175325645
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
CID 175541901
3,3-dihydroxy-5-methylhexane-1-sulfonic acid
CID 170174250
ethane-1,2-disulfonic acid;methane
CID 161397392
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)
CID 173057634
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
CID 162505436

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutane-1-sulfonic acid?
The IUPAC name of 3,3-dimethylbutane-1-sulfonic acid (CID 4293192) is 3,3-dimethylbutane-1-sulfonic acid.
What is the SMILES notation for 3,3-dimethylbutane-1-sulfonic acid?
The canonical SMILES for 3,3-dimethylbutane-1-sulfonic acid is CC(C)(C)CCS(=O)(=O)O.
What is the InChIKey of 3,3-dimethylbutane-1-sulfonic acid?
The InChIKey is SWJVHJZZBCLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H,7,8,9).
What are the key properties of 3,3-dimethylbutane-1-sulfonic acid?
3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 166.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 4293192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).