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

C31H42F6NO7S3+ — CID 162572735

IUPAC1,1,2,2,3,3-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
SMILESCC(C(=O)c1ccc(C2CCCC(C3CCCC4CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CCC43)C2)cc1)[S+]1CCOCC1
InChIInChI=1S/C31H41F6NO7S3/c1-20(46-16-14-45-15-17-46)28(39)22-10-8-21(9-11-22)23-4-2-5-24(18-23)26-7-3-6-25-19-38(13-12-27(25)26)47(40,41)30(34,35)29(32,33)31(36,37)48(42,43)44/h8-11,20,23-27H,2-7,12-19H2,1H3/p+1
InChIKeyPIXOQHASMOYVCQ-UHFFFAOYSA-O
MW750.87 g/mol
LogP5.96
Rot. Bonds10

About 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

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 (PubChem CID 162572735) has the molecular formula C31H42F6NO7S3+ and a molecular weight of 750.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3-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
PubChem CID162572735
Molecular FormulaC31H42F6NO7S3+
Molecular Weight750.87 g/mol
Exact Mass750.20
IUPAC Name1,1,2,2,3,3-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
SMILESCC(C(=O)c1ccc(C2CCCC(C3CCCC4CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CCC43)C2)cc1)[S+]1CCOCC1
InChIInChI=1S/C31H41F6NO7S3/c1-20(46-16-14-45-15-17-46)28(39)22-10-8-21(9-11-22)23-4-2-5-24(18-23)26-7-3-6-25-19-38(13-12-27(25)26)47(40,41)30(34,35)29(32,33)31(36,37)48(42,43)44/h8-11,20,23-27H,2-7,12-19H2,1H3/p+1
InChIKeyPIXOQHASMOYVCQ-UHFFFAOYSA-O
XLogP5.96
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.87
LogP ≤ 55.96
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-[[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 with MolForge

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Related Compounds

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
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
CID 123622968
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide
CID 162446313
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 160568704
3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123679712
3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364141
1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 88582349
1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 118638203
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 144994521
4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)
CID 158477547
4-[(3R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 97194980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)c1ccc(C2CCCC(C3CCCC4CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CCC43)C2)cc1)[S+]1CCOCC1.
What is the InChIKey of 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?
The InChIKey is PIXOQHASMOYVCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H41F6NO7S3/c1-20(46-16-14-45-15-17-46)28(39)22-10-8-21(9-11-22)23-4-2-5-24(18-23)26-7-3-6-25-19-38(13-12-27(25)26)47(40,41)30(34,35)29(32,33)31(36,37)48(42,43)44/h8-11,20,23-27H,2-7,12-19H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 750.87 g/mol, XLogP of 5.96, 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-[[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 is sourced from PubChem (CID 162572735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).