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

C32H43F6NO8S3 — CID 162572741

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-sulfonate
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
InChIKeyOCZOKVBWLMLKOI-UHFFFAOYSA-N
MW779.88 g/mol
LogP6.11
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-sulfonate

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 (PubChem CID 162572741) has the molecular formula C32H43F6NO8S3 and a molecular weight of 779.88 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-sulfonate.

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-sulfonate
PubChem CID162572741
Molecular FormulaC32H43F6NO8S3
Molecular Weight779.88 g/mol
Exact Mass779.21
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-sulfonate
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
InChIKeyOCZOKVBWLMLKOI-UHFFFAOYSA-N
XLogP6.11
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-sulfonate with MolForge

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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-sulfonate?
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-sulfonate (CID 162572741) 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-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is OCZOKVBWLMLKOI-UHFFFAOYSA-N. 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.
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-sulfonate?
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 has a molecular weight of 779.88 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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-sulfonate is sourced from PubChem (CID 162572741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).