4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid

C14H26FNO3S — CID 149053840

IUPAC4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid
SMILESCC1CC2CC(CC(CCN)S(=O)(=O)O)CC(F)(C1)C2
InChIInChI=1S/C14H26FNO3S/c1-10-4-11-5-12(9-14(15,7-10)8-11)6-13(2-3-16)20(17,18)19/h10-13H,2-9,16H2,1H3,(H,17,18,19)
InChIKeyQKIKRDLKXYJVFN-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.54
Rot. Bonds5

About 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid

4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid (PubChem CID 149053840) has the molecular formula C14H26FNO3S and a molecular weight of 307.43 g/mol. Its IUPAC name is 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid
PubChem CID149053840
Molecular FormulaC14H26FNO3S
Molecular Weight307.43 g/mol
Exact Mass307.16
IUPAC Name4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid
SMILESCC1CC2CC(CC(CCN)S(=O)(=O)O)CC(F)(C1)C2
InChIInChI=1S/C14H26FNO3S/c1-10-4-11-5-12(9-14(15,7-10)8-11)6-13(2-3-16)20(17,18)19/h10-13H,2-9,16H2,1H3,(H,17,18,19)
InChIKeyQKIKRDLKXYJVFN-UHFFFAOYSA-N
XLogP2.54
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-1-(3-fluoro-1-adamantyl)butane-2-sulfonic acid
CID 11976125
3-Amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
CID 148725123
3-[2-(3-Bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 156554612
4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid
CID 11594672
3-Amino-3-cyclohexyl-2-fluoro-2-methylpropane-1-sulfonic acid
CID 143236362
[9-(Aminomethyl)-9-bicyclo[3.3.1]nonanyl]methanesulfonic acid
CID 21888421
4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid
CID 89301416
2-[(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
CID 134285788
3-[(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]propane-1-sulfonic acid
CID 134285789
3-Amino-3-cyclohexyl-2-fluoro-2-methylpropane-1-sulfonic acid;ethane
CID 143236361
2-(Aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 147028461
3-Amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 147984294

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid?
The IUPAC name of 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid (CID 149053840) is 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid is CC1CC2CC(CC(CCN)S(=O)(=O)O)CC(F)(C1)C2.
What is the InChIKey of 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid?
The InChIKey is QKIKRDLKXYJVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FNO3S/c1-10-4-11-5-12(9-14(15,7-10)8-11)6-13(2-3-16)20(17,18)19/h10-13H,2-9,16H2,1H3,(H,17,18,19).
What are the key properties of 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid?
4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid has a molecular weight of 307.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid is sourced from PubChem (CID 149053840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).