[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium

C11H22NO5S+ — CID 58206121

IUPAC[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
SMILESCO/C(=C\[C@@H]([NH3+])CC(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-9(13)6-8(12)7-10(16-4)18(5,14)15/h7-8H,6,12H2,1-5H3/p+1/b10-7+/t8-/m0/s1
InChIKeyGOOSPRHPUPWWHU-VKHJRQFRSA-O
MW280.37 g/mol
LogP-0.14
Rot. Bonds5

About [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium

[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium (PubChem CID 58206121) has the molecular formula C11H22NO5S+ and a molecular weight of 280.37 g/mol. Its IUPAC name is [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium.

Molecular Properties

Compound Name[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
PubChem CID58206121
Molecular FormulaC11H22NO5S+
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
SMILESCO/C(=C\[C@@H]([NH3+])CC(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)17-9(13)6-8(12)7-10(16-4)18(5,14)15/h7-8H,6,12H2,1-5H3/p+1/b10-7+/t8-/m0/s1
InChIKeyGOOSPRHPUPWWHU-VKHJRQFRSA-O
XLogP-0.14
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
The IUPAC name of [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium (CID 58206121) is [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium.
What is the SMILES notation for [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
The canonical SMILES for [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium is CO/C(=C\[C@@H]([NH3+])CC(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
The InChIKey is GOOSPRHPUPWWHU-VKHJRQFRSA-O. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)17-9(13)6-8(12)7-10(16-4)18(5,14)15/h7-8H,6,12H2,1-5H3/p+1/b10-7+/t8-/m0/s1.
What are the key properties of [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium has a molecular weight of 280.37 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium is sourced from PubChem (CID 58206121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).