2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C27H38F12N2O8S4 — CID 149226158

IUPAC2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C27H38F12N2O8S4/c1-17(51(44,45)25(34,35)23(30,31)27(38,39)53(48,49)41-13-11-19-7-3-5-9-21(19)15-41)16-50(42,43)24(32,33)22(28,29)26(36,37)52(46,47)40-12-10-18-6-2-4-8-20(18)14-40/h17-21H,2-16H2,1H3
InChIKeyXJKCBFYVTSPOTQ-UHFFFAOYSA-N
MW874.85 g/mol
LogP5.53
Rot. Bonds13

About 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 149226158) has the molecular formula C27H38F12N2O8S4 and a molecular weight of 874.85 g/mol. Its IUPAC name is 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID149226158
Molecular FormulaC27H38F12N2O8S4
Molecular Weight874.85 g/mol
Exact Mass874.13
IUPAC Name2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C27H38F12N2O8S4/c1-17(51(44,45)25(34,35)23(30,31)27(38,39)53(48,49)41-13-11-19-7-3-5-9-21(19)15-41)16-50(42,43)24(32,33)22(28,29)26(36,37)52(46,47)40-12-10-18-6-2-4-8-20(18)14-40/h17-21H,2-16H2,1H3
InChIKeyXJKCBFYVTSPOTQ-UHFFFAOYSA-N
XLogP5.53
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.85
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 149226158) is 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is XJKCBFYVTSPOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F12N2O8S4/c1-17(51(44,45)25(34,35)23(30,31)27(38,39)53(48,49)41-13-11-19-7-3-5-9-21(19)15-41)16-50(42,43)24(32,33)22(28,29)26(36,37)52(46,47)40-12-10-18-6-2-4-8-20(18)14-40/h17-21H,2-16H2,1H3.
What are the key properties of 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 874.85 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylpropylsulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 149226158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).