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

C32H44F6NO8S3+ — CID 162572742

IUPAC3-[[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
SMILESCC(C(=O)c1ccc(OCC2CCCCC2)c(C2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)[S+]1CCOCC1
InChIInChI=1S/C32H43F6NO8S3/c1-21(48-15-13-46-14-16-48)29(40)24-11-12-28(47-20-22-7-3-2-4-8-22)26(17-24)27-18-23-9-5-6-10-25(23)19-39(27)49(41,42)31(35,36)30(33,34)32(37,38)50(43,44)45/h11-12,17,21-23,25,27H,2-10,13-16,18-20H2,1H3/p+1
InChIKeyOCZOKVBWLMLKOI-UHFFFAOYSA-O
MW780.89 g/mol
LogP6.46
Rot. Bonds12

About 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

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 (PubChem CID 162572742) has the molecular formula C32H44F6NO8S3+ and a molecular weight of 780.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID162572742
Molecular FormulaC32H44F6NO8S3+
Molecular Weight780.89 g/mol
Exact Mass780.21
IUPAC Name3-[[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
SMILESCC(C(=O)c1ccc(OCC2CCCCC2)c(C2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)[S+]1CCOCC1
InChIInChI=1S/C32H43F6NO8S3/c1-21(48-15-13-46-14-16-48)29(40)24-11-12-28(47-20-22-7-3-2-4-8-22)26(17-24)27-18-23-9-5-6-10-25(23)19-39(27)49(41,42)31(35,36)30(33,34)32(37,38)50(43,44)45/h11-12,17,21-23,25,27H,2-10,13-16,18-20H2,1H3/p+1
InChIKeyOCZOKVBWLMLKOI-UHFFFAOYSA-O
XLogP6.46
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 56.46
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 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 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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)c1ccc(OCC2CCCCC2)c(C2CC3CCCCC3CN2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)[S+]1CCOCC1.
What is the InChIKey of 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?
The InChIKey is OCZOKVBWLMLKOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43F6NO8S3/c1-21(48-15-13-46-14-16-48)29(40)24-11-12-28(47-20-22-7-3-2-4-8-22)26(17-24)27-18-23-9-5-6-10-25(23)19-39(27)49(41,42)31(35,36)30(33,34)32(37,38)50(43,44)45/h11-12,17,21-23,25,27H,2-10,13-16,18-20H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 780.89 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162572742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).