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

C32H45F6NO7S3 — CID 123818341

IUPAC1,1,2,2,3,3-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
SMILESCC(C(=O)c1ccc(C2CCCCC2C2CC3CCCCC3N(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C2)cc1)S1(C)CCOCC1
InChIInChI=1S/C32H45F6NO7S3/c1-21(47(2)17-15-46-16-18-47)29(40)23-13-11-22(12-14-23)26-8-4-5-9-27(26)25-19-24-7-3-6-10-28(24)39(20-25)48(41,42)31(35,36)30(33,34)32(37,38)49(43,44)45/h11-14,21,24-28H,3-10,15-20H2,1-2H3,(H,43,44,45)
InChIKeyBYDXVYJABBERNR-UHFFFAOYSA-N
MW765.90 g/mol
LogP6.92
Rot. Bonds10

About 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

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 (PubChem CID 123818341) has the molecular formula C32H45F6NO7S3 and a molecular weight of 765.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3-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
PubChem CID123818341
Molecular FormulaC32H45F6NO7S3
Molecular Weight765.90 g/mol
Exact Mass765.23
IUPAC Name1,1,2,2,3,3-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
SMILESCC(C(=O)c1ccc(C2CCCCC2C2CC3CCCCC3N(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C2)cc1)S1(C)CCOCC1
InChIInChI=1S/C32H45F6NO7S3/c1-21(47(2)17-15-46-16-18-47)29(40)23-13-11-22(12-14-23)26-8-4-5-9-27(26)25-19-24-7-3-6-10-28(24)39(20-25)48(41,42)31(35,36)30(33,34)32(37,38)49(43,44)45/h11-14,21,24-28H,3-10,15-20H2,1-2H3,(H,43,44,45)
InChIKeyBYDXVYJABBERNR-UHFFFAOYSA-N
XLogP6.92
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)c1ccc(C2CCCCC2C2CC3CCCCC3N(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C2)cc1)S1(C)CCOCC1.
What is the InChIKey of 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?
The InChIKey is BYDXVYJABBERNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F6NO7S3/c1-21(47(2)17-15-46-16-18-47)29(40)23-13-11-22(12-14-23)26-8-4-5-9-27(26)25-19-24-7-3-6-10-28(24)39(20-25)48(41,42)31(35,36)30(33,34)32(37,38)49(43,44)45/h11-14,21,24-28H,3-10,15-20H2,1-2H3,(H,43,44,45).
What are the key properties of 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?
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 has a molecular weight of 765.90 g/mol, XLogP of 6.92, 10 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-[[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 is sourced from PubChem (CID 123818341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).