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-sulfonic acid

C33H40F6NO7S3+ — CID 153047552

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-sulfonic acid
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/p+1
InChIKeyVGXGSDGQNKKSEG-UHFFFAOYSA-O
MW772.87 g/mol
LogP6.36
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-sulfonic acid

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-sulfonic acid (PubChem CID 153047552) has the molecular formula C33H40F6NO7S3+ and a molecular weight of 772.87 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-sulfonic acid.

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-sulfonic acid
PubChem CID153047552
Molecular FormulaC33H40F6NO7S3+
Molecular Weight772.87 g/mol
Exact Mass772.19
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-sulfonic acid
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/p+1
InChIKeyVGXGSDGQNKKSEG-UHFFFAOYSA-O
XLogP6.36
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid with MolForge

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Related Compounds

1,1,2,2,3,3-hexafluoro-3-[[3-[2-[4-[2-(4-methyl-1,4-oxathian-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propane-1-sulfonic acid
CID 123818341
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(4-methyl-1,4-oxathian-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 123825894
bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
CID 159276852
2-(1-adamantyl)-1,1-difluoroethanesulfonate;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)
CID 159788502
2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane
CID 162140671
[3-[2-Cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
CID 147161632
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
CID 162572734
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 162572735
[4-[2-(4-Ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid
CID 162572750
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

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-sulfonic acid?
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-sulfonic acid (CID 153047552) 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-sulfonic acid.
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-sulfonic acid?
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-sulfonic acid 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-sulfonic acid?
The InChIKey is VGXGSDGQNKKSEG-UHFFFAOYSA-O. 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/p+1.
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-sulfonic acid?
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-sulfonic acid has a molecular weight of 772.87 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonic acid is sourced from PubChem (CID 153047552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).