[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid

C30H44F2NO6S2+ — CID 162572750

IUPAC[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid
SMILESCCOC(=O)N1CC[S+](C(CC2CC(C(F)(F)S(=O)(=O)O)CC3CCCCC32)C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H43F2NO6S2/c1-4-39-29(35)33-13-15-40(16-14-33)27(28(34)22-11-9-21(10-12-22)20(2)3)19-24-18-25(30(31,32)41(36,37)38)17-23-7-5-6-8-26(23)24/h9-12,20,23-27H,4-8,13-19H2,1-3H3/p+1
InChIKeyMFXPJHCOKSIYLY-UHFFFAOYSA-O
MW616.81 g/mol
LogP6.16
Rot. Bonds9

About [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid

[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid (PubChem CID 162572750) has the molecular formula C30H44F2NO6S2+ and a molecular weight of 616.81 g/mol. Its IUPAC name is [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid
PubChem CID162572750
Molecular FormulaC30H44F2NO6S2+
Molecular Weight616.81 g/mol
Exact Mass616.26
IUPAC Name[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid
SMILESCCOC(=O)N1CC[S+](C(CC2CC(C(F)(F)S(=O)(=O)O)CC3CCCCC32)C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H43F2NO6S2/c1-4-39-29(35)33-13-15-40(16-14-33)27(28(34)22-11-9-21(10-12-22)20(2)3)19-24-18-25(30(31,32)41(36,37)38)17-23-7-5-6-8-26(23)24/h9-12,20,23-27H,4-8,13-19H2,1-3H3/p+1
InChIKeyMFXPJHCOKSIYLY-UHFFFAOYSA-O
XLogP6.16
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid
CID 123386743
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(4-methyl-1,4-oxathian-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 123825894
1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 153047552
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
CID 162572734
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 162572735
[4-[2-(4-Ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate
CID 162572749

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid?
The IUPAC name of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid (CID 162572750) is [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid.
What is the SMILES notation for [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid?
The canonical SMILES for [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid is CCOC(=O)N1CC[S+](C(CC2CC(C(F)(F)S(=O)(=O)O)CC3CCCCC32)C(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid?
The InChIKey is MFXPJHCOKSIYLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43F2NO6S2/c1-4-39-29(35)33-13-15-40(16-14-33)27(28(34)22-11-9-21(10-12-22)20(2)3)19-24-18-25(30(31,32)41(36,37)38)17-23-7-5-6-8-26(23)24/h9-12,20,23-27H,4-8,13-19H2,1-3H3/p+1.
What are the key properties of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid?
[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid has a molecular weight of 616.81 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid is sourced from PubChem (CID 162572750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).