3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid

C12H22O3S — CID 129082398

IUPAC3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1CC2CCCC(C2)C1
InChIInChI=1S/C12H22O3S/c13-16(14,15)6-2-5-12-8-10-3-1-4-11(7-10)9-12/h10-12H,1-9H2,(H,13,14,15)
InChIKeyILHFJHQCXXJFNV-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.87
Rot. Bonds4

About 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid

3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid (PubChem CID 129082398) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
PubChem CID129082398
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1CC2CCCC(C2)C1
InChIInChI=1S/C12H22O3S/c13-16(14,15)6-2-5-12-8-10-3-1-4-11(7-10)9-12/h10-12H,1-9H2,(H,13,14,15)
InChIKeyILHFJHQCXXJFNV-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.87
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

10-cyclohexyldecane-1-sulfonic acid
CID 150281509
2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid
CID 166862990
bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
CID 175440767
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
CID 87059945
3-(5-methylpyrrolidin-3-yl)propane-1-sulfonic acid
CID 175295459
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 129106061
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 148605201
3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid
CID 57117240
N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide
CID 131979021

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid (CID 129082398) is 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid is O=S(=O)(O)CCCC1CC2CCCC(C2)C1.
What is the InChIKey of 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The InChIKey is ILHFJHQCXXJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c13-16(14,15)6-2-5-12-8-10-3-1-4-11(7-10)9-12/h10-12H,1-9H2,(H,13,14,15).
What are the key properties of 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid has a molecular weight of 246.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid is sourced from PubChem (CID 129082398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).