lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate

C7H11LiO5S — CID 122610801

IUPAClithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OC(C)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H12O5S.Li/c1-5(2)7(8)12-6(3)4-13(9,10)11;/h6H,1,4H2,2-3H3,(H,9,10,11);/q;+1/p-1
InChIKeyMNQFYLLCUBRPOS-UHFFFAOYSA-M
MW214.17 g/mol
LogP-2.96
Rot. Bonds4

About lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate

lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate (PubChem CID 122610801) has the molecular formula C7H11LiO5S and a molecular weight of 214.17 g/mol. Its IUPAC name is lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Namelithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
PubChem CID122610801
Molecular FormulaC7H11LiO5S
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Namelithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OC(C)CS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C7H12O5S.Li/c1-5(2)7(8)12-6(3)4-13(9,10)11;/h6H,1,4H2,2-3H3,(H,9,10,11);/q;+1/p-1
InChIKeyMNQFYLLCUBRPOS-UHFFFAOYSA-M
XLogP-2.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-2.96
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

[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
CID 174599714
2-(2,2-dimethylpropanoyloxy)propane-1-sulfonate
CID 58226358
1-(fluoromethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
CID 121329840
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride
CID 174662526
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
CID 88730575
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
CID 174448437

Frequently Asked Questions

What is the IUPAC name of lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The IUPAC name of lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate (CID 122610801) is lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate.
What is the SMILES notation for lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The canonical SMILES for lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate is C=C(C)C(=O)OC(C)CS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The InChIKey is MNQFYLLCUBRPOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5S.Li/c1-5(2)7(8)12-6(3)4-13(9,10)11;/h6H,1,4H2,2-3H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate has a molecular weight of 214.17 g/mol, XLogP of -2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate is sourced from PubChem (CID 122610801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).