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

C31H41F6NO7S3 — CID 162572734

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-sulfonate
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
InChIKeyPIXOQHASMOYVCQ-UHFFFAOYSA-N
MW749.86 g/mol
LogP5.61
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-sulfonate

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 (PubChem CID 162572734) has the molecular formula C31H41F6NO7S3 and a molecular weight of 749.86 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-sulfonate.

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-sulfonate
PubChem CID162572734
Molecular FormulaC31H41F6NO7S3
Molecular Weight749.86 g/mol
Exact Mass749.19
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-sulfonate
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
InChIKeyPIXOQHASMOYVCQ-UHFFFAOYSA-N
XLogP5.61
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 55.61
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-[[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 with MolForge

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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-sulfonate?
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-sulfonate (CID 162572734) 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-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is PIXOQHASMOYVCQ-UHFFFAOYSA-N. 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.
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-sulfonate?
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 has a molecular weight of 749.86 g/mol, XLogP of 5.61, 10 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-[[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 is sourced from PubChem (CID 162572734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).