2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid

C14H24F3NO7S3 — CID 134285808

IUPAC2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)N(CCS(=O)(=O)O)S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C14H24F3NO7S3/c1-10-5-11-7-12(6-10)9-13(2,8-11)27(22,23)18(3-4-26(19,20)21)28(24,25)14(15,16)17/h10-12H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyOWNSGLVWIDLIGD-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.96
Rot. Bonds6

About 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid

2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid (PubChem CID 134285808) has the molecular formula C14H24F3NO7S3 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid
PubChem CID134285808
Molecular FormulaC14H24F3NO7S3
Molecular Weight471.54 g/mol
Exact Mass471.07
IUPAC Name2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)N(CCS(=O)(=O)O)S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C14H24F3NO7S3/c1-10-5-11-7-12(6-10)9-13(2,8-11)27(22,23)18(3-4-26(19,20)21)28(24,25)14(15,16)17/h10-12H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyOWNSGLVWIDLIGD-UHFFFAOYSA-N
XLogP1.96
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid
CID 134285792
2-[(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid
CID 134285809

Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid (CID 134285808) is 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid is CC1CC2CC(C1)CC(C)(S(=O)(=O)N(CCS(=O)(=O)O)S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid?
The InChIKey is OWNSGLVWIDLIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO7S3/c1-10-5-11-7-12(6-10)9-13(2,8-11)27(22,23)18(3-4-26(19,20)21)28(24,25)14(15,16)17/h10-12H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid?
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid has a molecular weight of 471.54 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-(trifluoromethylsulfonyl)amino]ethanesulfonic acid is sourced from PubChem (CID 134285808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).