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

C29H39F6NO8S3 — CID 162592066

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-sulfonate
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
InChIKeyPYNBSVKLZCVHAR-UHFFFAOYSA-N
MW739.82 g/mol
LogP4.89
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-sulfonate

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 (PubChem CID 162592066) has the molecular formula C29H39F6NO8S3 and a molecular weight of 739.82 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-sulfonate.

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-sulfonate
PubChem CID162592066
Molecular FormulaC29H39F6NO8S3
Molecular Weight739.82 g/mol
Exact Mass739.17
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-sulfonate
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
InChIKeyPYNBSVKLZCVHAR-UHFFFAOYSA-N
XLogP4.89
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.82
LogP ≤ 54.89
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 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 with MolForge

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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-sulfonate?
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-sulfonate (CID 162592066) 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-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is PYNBSVKLZCVHAR-UHFFFAOYSA-N. 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.
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-sulfonate?
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 has a molecular weight of 739.82 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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-sulfonate is sourced from PubChem (CID 162592066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).