2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate

C15H23F3O7S2 — CID 21072200

IUPAC2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate
SMILESC=C(C)C(=O)OCCOC(=O)[S+]1CCCC1.CCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H17O4S.C4H7F3O3S/c1-9(2)10(12)14-5-6-15-11(13)16-7-3-4-8-16;1-2-3(5)4(6,7)11(8,9)10/h1,3-8H2,2H3;3H,2H2,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMKXPNEOYURBRIT-UHFFFAOYSA-M
MW436.47 g/mol
LogP2.53
Rot. Bonds7

About 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate

2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate (PubChem CID 21072200) has the molecular formula C15H23F3O7S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate
PubChem CID21072200
Molecular FormulaC15H23F3O7S2
Molecular Weight436.47 g/mol
Exact Mass436.08
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate
SMILESC=C(C)C(=O)OCCOC(=O)[S+]1CCCC1.CCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H17O4S.C4H7F3O3S/c1-9(2)10(12)14-5-6-15-11(13)16-7-3-4-8-16;1-2-3(5)4(6,7)11(8,9)10/h1,3-8H2,2H3;3H,2H2,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMKXPNEOYURBRIT-UHFFFAOYSA-M
XLogP2.53
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide
CID 163681992
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
CID 162509327
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate (CID 21072200) is 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate is C=C(C)C(=O)OCCOC(=O)[S+]1CCCC1.CCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is MKXPNEOYURBRIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17O4S.C4H7F3O3S/c1-9(2)10(12)14-5-6-15-11(13)16-7-3-4-8-16;1-2-3(5)4(6,7)11(8,9)10/h1,3-8H2,2H3;3H,2H2,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate?
2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 436.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 21072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).