1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate

C11H21NO5S — CID 168866214

IUPAC1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)OCCC[NH+](C)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C11H21NO5S/c1-5-10(18(14,15)16)12(4)7-6-8-17-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,14,15,16)
InChIKeyBUVSAHRTZWIHFI-UHFFFAOYSA-N
MW279.36 g/mol
LogP-0.71
Rot. Bonds8

About 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate

1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 168866214) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate
PubChem CID168866214
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)OCCC[NH+](C)C(CC)S(=O)(=O)[O-]
InChIInChI=1S/C11H21NO5S/c1-5-10(18(14,15)16)12(4)7-6-8-17-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,14,15,16)
InChIKeyBUVSAHRTZWIHFI-UHFFFAOYSA-N
XLogP-0.71
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate
CID 87507066
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-butan-2-ylsulfonyloxypropyl 2-methylprop-2-enoate
CID 174805251
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate (CID 168866214) is 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate is C=C(C)C(=O)OCCC[NH+](C)C(CC)S(=O)(=O)[O-].
What is the InChIKey of 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is BUVSAHRTZWIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-5-10(18(14,15)16)12(4)7-6-8-17-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,14,15,16).
What are the key properties of 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate?
1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 279.36 g/mol, XLogP of -0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 168866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).