1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate

C33H39F6NO7S3 — CID 162572769

IUPAC1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
SMILESCC(CC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC2CCCCC21)C(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1
InChIInChI=1S/C33H39F6NO7S3/c1-22(30(48-17-15-47-16-18-48)29(41)25-13-11-24(12-14-25)23-7-3-2-4-8-23)19-27-21-40(20-26-9-5-6-10-28(26)27)49(42,43)32(36,37)31(34,35)33(38,39)50(44,45)46/h2-4,7-8,11-14,22,26-28,30H,5-6,9-10,15-21H2,1H3
InChIKeyVGXGSDGQNKKSEG-UHFFFAOYSA-N
MW771.86 g/mol
LogP6.01
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate (PubChem CID 162572769) has the molecular formula C33H39F6NO7S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
PubChem CID162572769
Molecular FormulaC33H39F6NO7S3
Molecular Weight771.86 g/mol
Exact Mass771.18
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
SMILESCC(CC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC2CCCCC21)C(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1
InChIInChI=1S/C33H39F6NO7S3/c1-22(30(48-17-15-47-16-18-48)29(41)25-13-11-24(12-14-25)23-7-3-2-4-8-23)19-27-21-40(20-26-9-5-6-10-28(26)27)49(42,43)32(36,37)31(34,35)33(38,39)50(44,45)46/h2-4,7-8,11-14,22,26-28,30H,5-6,9-10,15-21H2,1H3
InChIKeyVGXGSDGQNKKSEG-UHFFFAOYSA-N
XLogP6.01
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate (CID 162572769) is 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate is CC(CC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC2CCCCC21)C(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?
The InChIKey is VGXGSDGQNKKSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6NO7S3/c1-22(30(48-17-15-47-16-18-48)29(41)25-13-11-24(12-14-25)23-7-3-2-4-8-23)19-27-21-40(20-26-9-5-6-10-28(26)27)49(42,43)32(36,37)31(34,35)33(38,39)50(44,45)46/h2-4,7-8,11-14,22,26-28,30H,5-6,9-10,15-21H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate has a molecular weight of 771.86 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate is sourced from PubChem (CID 162572769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).