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

C29H40F6NO8S3+ — CID 148995494

IUPAC1,1,2,2,3,3-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
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)CC2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C29H39F6NO8S3/c1-26(2,25(45-14-12-44-13-15-45)24(37)19-8-10-23(43-3)11-9-19)17-22-16-20-6-4-5-7-21(20)18-36(22)46(38,39)28(32,33)27(30,31)29(34,35)47(40,41)42/h8-11,20-22,25H,4-7,12-18H2,1-3H3/p+1
InChIKeyPYNBSVKLZCVHAR-UHFFFAOYSA-O
MW740.83 g/mol
LogP5.23
Rot. Bonds12

About 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

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 (PubChem CID 148995494) has the molecular formula C29H40F6NO8S3+ and a molecular weight of 740.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3-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
PubChem CID148995494
Molecular FormulaC29H40F6NO8S3+
Molecular Weight740.83 g/mol
Exact Mass740.18
IUPAC Name1,1,2,2,3,3-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
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)CC2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C29H39F6NO8S3/c1-26(2,25(45-14-12-44-13-15-45)24(37)19-8-10-23(43-3)11-9-19)17-22-16-20-6-4-5-7-21(20)18-36(22)46(38,39)28(32,33)27(30,31)29(34,35)47(40,41)42/h8-11,20-22,25H,4-7,12-18H2,1-3H3/p+1
InChIKeyPYNBSVKLZCVHAR-UHFFFAOYSA-O
XLogP5.23
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.83
LogP ≤ 55.23
H-Bond Donors ≤ 51
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-[[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 with MolForge

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Related Compounds

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
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
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)CC2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is PYNBSVKLZCVHAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39F6NO8S3/c1-26(2,25(45-14-12-44-13-15-45)24(37)19-8-10-23(43-3)11-9-19)17-22-16-20-6-4-5-7-21(20)18-36(22)46(38,39)28(32,33)27(30,31)29(34,35)47(40,41)42/h8-11,20-22,25H,4-7,12-18H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 740.83 g/mol, XLogP of 5.23, 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-(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 is sourced from PubChem (CID 148995494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).