1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

C7H11FO5S — CID 150023778

IUPAC1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(C)C(F)S(=O)(=O)O
InChIInChI=1S/C7H11FO5S/c1-4(2)7(9)13-5(3)6(8)14(10,11)12/h5-6H,1H2,2-3H3,(H,10,11,12)
InChIKeyDFUUOTCTDBAAJQ-UHFFFAOYSA-N
MW226.22 g/mol
LogP0.68
Rot. Bonds4

About 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (PubChem CID 150023778) has the molecular formula C7H11FO5S and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
PubChem CID150023778
Molecular FormulaC7H11FO5S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(C)C(F)S(=O)(=O)O
InChIInChI=1S/C7H11FO5S/c1-4(2)7(9)13-5(3)6(8)14(10,11)12/h5-6H,1H2,2-3H3,(H,10,11,12)
InChIKeyDFUUOTCTDBAAJQ-UHFFFAOYSA-N
XLogP0.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 50.68
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

[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3-(methanesulfonamido)butan-2-yl 2-methylprop-2-enoate
CID 139973187
ethenesulfonic acid;1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19833290
1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid
CID 87647233
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
1-(2-methylprop-2-enoyloxy)ethyl-oxophosphanium
CID 173115892
1-(fluoromethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
CID 121329840
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid (CID 150023778) is 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is C=C(C)C(=O)OC(C)C(F)S(=O)(=O)O.
What is the InChIKey of 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
The InChIKey is DFUUOTCTDBAAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO5S/c1-4(2)7(9)13-5(3)6(8)14(10,11)12/h5-6H,1H2,2-3H3,(H,10,11,12).
What are the key properties of 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid?
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid has a molecular weight of 226.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 150023778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).