2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium

C11H15NO5S — CID 87218095

IUPAC2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].c1cc[nH+]cc1
InChIInChI=1S/C6H10O5S.C5H5N/c1-5(2)6(7)11-3-4-12(8,9)10;1-2-4-6-5-3-1/h1,3-4H2,2H3,(H,8,9,10);1-5H
InChIKeyLEFQWWHHBAVPHE-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.15
Rot. Bonds4

About 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium

2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium (PubChem CID 87218095) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
PubChem CID87218095
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
SMILESC=C(C)C(=O)OCCS(=O)(=O)[O-].c1cc[nH+]cc1
InChIInChI=1S/C6H10O5S.C5H5N/c1-5(2)6(7)11-3-4-12(8,9)10;1-2-4-6-5-3-1/h1,3-4H2,2H3,(H,8,9,10);1-5H
InChIKeyLEFQWWHHBAVPHE-UHFFFAOYSA-N
XLogP0.15
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
methanesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 159250913
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
2-(2-methylprop-2-enoyloxy)ethanesulfonate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 2-[hydroxy(phenyl)methyl]prop-2-enoate
CID 159477051
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
CID 161217318
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium (CID 87218095) is 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium is C=C(C)C(=O)OCCS(=O)(=O)[O-].c1cc[nH+]cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium?
The InChIKey is LEFQWWHHBAVPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S.C5H5N/c1-5(2)6(7)11-3-4-12(8,9)10;1-2-4-6-5-3-1/h1,3-4H2,2H3,(H,8,9,10);1-5H.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium?
2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium has a molecular weight of 273.31 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium is sourced from PubChem (CID 87218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).