4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid

C13H17F8NO3S — CID 140912395

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1CCC2CCCCC2C1
InChIInChI=1S/C13H17F8NO3S/c14-10(15,11(16,17)13(20,21)26(23,24)25)12(18,19)22-6-5-8-3-1-2-4-9(8)7-22/h8-9H,1-7H2,(H,23,24,25)
InChIKeyPVELMRJAKYNORS-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.84
Rot. Bonds5

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid (PubChem CID 140912395) has the molecular formula C13H17F8NO3S and a molecular weight of 419.33 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
PubChem CID140912395
Molecular FormulaC13H17F8NO3S
Molecular Weight419.33 g/mol
Exact Mass419.08
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1CCC2CCCCC2C1
InChIInChI=1S/C13H17F8NO3S/c14-10(15,11(16,17)13(20,21)26(23,24)25)12(18,19)22-6-5-8-3-1-2-4-9(8)7-22/h8-9H,1-7H2,(H,23,24,25)
InChIKeyPVELMRJAKYNORS-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid (CID 140912395) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
The InChIKey is PVELMRJAKYNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F8NO3S/c14-10(15,11(16,17)13(20,21)26(23,24)25)12(18,19)22-6-5-8-3-1-2-4-9(8)7-22/h8-9H,1-7H2,(H,23,24,25).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid has a molecular weight of 419.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid is sourced from PubChem (CID 140912395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).