1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid

C30H43F6NO8S3 — CID 123792821

IUPAC1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
SMILESCOc1ccc(C(=O)C(C(C)(C)CC2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)S2(C)CCOCC2)cc1
InChIInChI=1S/C30H43F6NO8S3/c1-27(2,26(46(4)15-13-45-14-16-46)25(38)20-9-11-24(44-3)12-10-20)18-23-17-21-7-5-6-8-22(21)19-37(23)47(39,40)29(33,34)28(31,32)30(35,36)48(41,42)43/h9-12,21-23,26H,5-8,13-19H2,1-4H3,(H,41,42,43)
InChIKeyDFXRUOYOAIJKRO-UHFFFAOYSA-N
MW755.86 g/mol
LogP6.05
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid (PubChem CID 123792821) has the molecular formula C30H43F6NO8S3 and a molecular weight of 755.86 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
PubChem CID123792821
Molecular FormulaC30H43F6NO8S3
Molecular Weight755.86 g/mol
Exact Mass755.21
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
SMILESCOc1ccc(C(=O)C(C(C)(C)CC2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)S2(C)CCOCC2)cc1
InChIInChI=1S/C30H43F6NO8S3/c1-27(2,26(46(4)15-13-45-14-16-46)25(38)20-9-11-24(44-3)12-10-20)18-23-17-21-7-5-6-8-22(21)19-37(23)47(39,40)29(33,34)28(31,32)30(35,36)48(41,42)43/h9-12,21-23,26H,5-8,13-19H2,1-4H3,(H,41,42,43)
InChIKeyDFXRUOYOAIJKRO-UHFFFAOYSA-N
XLogP6.05
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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

2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 161401887
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;tris(2,2-difluorobutane-1-sulfonate);bis([1-(4-methoxyphenyl)-1-oxopropan-2-yl]-dimethylsulfanium);methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1-phenylthian-1-ium;bis(triphenylsulfanium)
CID 164173635
1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 148393160
1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 148995494
3-[[3-[2-(cyclohexylmethoxy)-5-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 162572741
3-[[3-[2-(cyclohexylmethoxy)-5-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 162572742
1,1,2,2,3,3-hexafluoro-3-[[4-[6-methoxy-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
CID 162572755
1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
CID 162592066

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid (CID 123792821) is 1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid is COc1ccc(C(=O)C(C(C)(C)CC2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)S2(C)CCOCC2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid?
The InChIKey is DFXRUOYOAIJKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F6NO8S3/c1-27(2,26(46(4)15-13-45-14-16-46)25(38)20-9-11-24(44-3)12-10-20)18-23-17-21-7-5-6-8-22(21)19-37(23)47(39,40)29(33,34)28(31,32)30(35,36)48(41,42)43/h9-12,21-23,26H,5-8,13-19H2,1-4H3,(H,41,42,43).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid has a molecular weight of 755.86 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 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-[[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid is sourced from PubChem (CID 123792821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).