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

C13H20F5NO5S2 — CID 144582660

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
SMILESCC(F)(C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)S(=O)(=O)O
InChIInChI=1S/C13H20F5NO5S2/c1-11(14,26(22,23)24)12(15,16)13(17,18)25(20,21)19-7-6-9-4-2-3-5-10(9)8-19/h9-10H,2-8H2,1H3,(H,22,23,24)
InChIKeyWQQGCIJVRHTIFW-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.63
Rot. Bonds5

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid (PubChem CID 144582660) has the molecular formula C13H20F5NO5S2 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
PubChem CID144582660
Molecular FormulaC13H20F5NO5S2
Molecular Weight429.43 g/mol
Exact Mass429.07
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
SMILESCC(F)(C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)S(=O)(=O)O
InChIInChI=1S/C13H20F5NO5S2/c1-11(14,26(22,23)24)12(15,16)13(17,18)25(20,21)19-7-6-9-4-2-3-5-10(9)8-19/h9-10H,2-8H2,1H3,(H,22,23,24)
InChIKeyWQQGCIJVRHTIFW-UHFFFAOYSA-N
XLogP2.63
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide
CID 162446313
(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
CID 170389689
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane
CID 140657152
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
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88575552
[2-[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl(difluoro)methyl]sulfonyl-2-cyanoethenylidene]azanide
CID 123763468
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
[3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium
CID 145077085
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 88582349
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
(3aR,7aS)-1-(trifluoromethylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 86276451

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid (CID 144582660) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid is CC(F)(C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)S(=O)(=O)O.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
The InChIKey is WQQGCIJVRHTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO5S2/c1-11(14,26(22,23)24)12(15,16)13(17,18)25(20,21)19-7-6-9-4-2-3-5-10(9)8-19/h9-10H,2-8H2,1H3,(H,22,23,24).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid has a molecular weight of 429.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid is sourced from PubChem (CID 144582660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).