2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate

C6H12O6S — CID 139744922

IUPAC2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
SMILESC=C(C)C(=O)OCCS(=O)(=O)O.O
InChIInChI=1S/C6H10O5S.H2O/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);1H2
InChIKeyDNLJJGCFQYTRRH-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.83
Rot. Bonds4

About 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate

2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate (PubChem CID 139744922) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
PubChem CID139744922
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Name2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
SMILESC=C(C)C(=O)OCCS(=O)(=O)O.O
InChIInChI=1S/C6H10O5S.H2O/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);1H2
InChIKeyDNLJJGCFQYTRRH-UHFFFAOYSA-N
XLogP-0.83
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
CID 163742520
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
CID 87705635
CID 87705635
CID 172829845
CID 172829845
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
CID 87135022
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate (CID 139744922) is 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate is C=C(C)C(=O)OCCS(=O)(=O)O.O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate?
The InChIKey is DNLJJGCFQYTRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S.H2O/c1-5(2)6(7)11-3-4-12(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);1H2.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate?
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate has a molecular weight of 212.22 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate is sourced from PubChem (CID 139744922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).