bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid

C11H22O3S — CID 175440767

IUPACbicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
SMILESC1CC2CC(C1)C2.CC(C)CS(=O)(=O)O
InChIInChI=1S/C7H12.C4H10O3S/c1-2-6-4-7(3-1)5-6;1-4(2)3-8(5,6)7/h6-7H,1-5H2;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyJHKNZZOHAUTYBE-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.73
Rot. Bonds2

About bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid

bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid (PubChem CID 175440767) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
PubChem CID175440767
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namebicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
SMILESC1CC2CC(C1)C2.CC(C)CS(=O)(=O)O
InChIInChI=1S/C7H12.C4H10O3S/c1-2-6-4-7(3-1)5-6;1-4(2)3-8(5,6)7/h6-7H,1-5H2;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyJHKNZZOHAUTYBE-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid?
The IUPAC name of bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid (CID 175440767) is bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid.
What is the SMILES notation for bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid?
The canonical SMILES for bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid is C1CC2CC(C1)C2.CC(C)CS(=O)(=O)O.
What is the InChIKey of bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid?
The InChIKey is JHKNZZOHAUTYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C4H10O3S/c1-2-6-4-7(3-1)5-6;1-4(2)3-8(5,6)7/h6-7H,1-5H2;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid?
bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid has a molecular weight of 234.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 175440767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).