4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid

C14H22F5NO5S2 — CID 123981034

IUPAC4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
SMILESCC12CCCCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)S(=O)(=O)O)CC2
InChIInChI=1S/C14H22F5NO5S2/c1-11-6-4-3-5-10(11)9-20(8-7-11)26(21,22)14(18,19)13(16,17)12(2,15)27(23,24)25/h10H,3-9H2,1-2H3,(H,23,24,25)
InChIKeyJGUMNTIIJOAGNB-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.02
Rot. Bonds5

About 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid

4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid (PubChem CID 123981034) has the molecular formula C14H22F5NO5S2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
PubChem CID123981034
Molecular FormulaC14H22F5NO5S2
Molecular Weight443.46 g/mol
Exact Mass443.09
IUPAC Name4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
SMILESCC12CCCCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)S(=O)(=O)O)CC2
InChIInChI=1S/C14H22F5NO5S2/c1-11-6-4-3-5-10(11)9-20(8-7-11)26(21,22)14(18,19)13(16,17)12(2,15)27(23,24)25/h10H,3-9H2,1-2H3,(H,23,24,25)
InChIKeyJGUMNTIIJOAGNB-UHFFFAOYSA-N
XLogP3.02
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.02
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'}

Analyze 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
The IUPAC name of 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid (CID 123981034) is 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid.
What is the SMILES notation for 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
The canonical SMILES for 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid is CC12CCCCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)S(=O)(=O)O)CC2.
What is the InChIKey of 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
The InChIKey is JGUMNTIIJOAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5NO5S2/c1-11-6-4-3-5-10(11)9-20(8-7-11)26(21,22)14(18,19)13(16,17)12(2,15)27(23,24)25/h10H,3-9H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid?
4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid has a molecular weight of 443.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4a-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid is sourced from PubChem (CID 123981034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).