disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride

C12H15ClF4Na2O10S2 — CID 158266596

IUPACdisodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)CO.[Na+].[Na+]
InChIInChI=1S/C6H8F2O5S.C4H5ClO.C2H4F2O4S.2Na/c1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-3(2)4(5)6;3-2(4,1-5)9(6,7)8;;/h1,3H2,2H3,(H,10,11,12);1H2,2H3;5H,1H2,(H,6,7,8);;/q;;;2*+1/p-2
InChIKeyGINCOZSTWHKFBJ-UHFFFAOYSA-L
MW540.80 g/mol
LogP-5.30
Rot. Bonds7

About disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride

disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride (PubChem CID 158266596) has the molecular formula C12H15ClF4Na2O10S2 and a molecular weight of 540.80 g/mol. Its IUPAC name is disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Namedisodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
PubChem CID158266596
Molecular FormulaC12H15ClF4Na2O10S2
Molecular Weight540.80 g/mol
Exact Mass539.95
IUPAC Namedisodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)CO.[Na+].[Na+]
InChIInChI=1S/C6H8F2O5S.C4H5ClO.C2H4F2O4S.2Na/c1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-3(2)4(5)6;3-2(4,1-5)9(6,7)8;;/h1,3H2,2H3,(H,10,11,12);1H2,2H3;5H,1H2,(H,6,7,8);;/q;;;2*+1/p-2
InChIKeyGINCOZSTWHKFBJ-UHFFFAOYSA-L
XLogP-5.30
TPSA178.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.80
LogP ≤ 5-5.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxyethanesulfonate
CID 58352355
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate
CID 158450895
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140590505
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
CID 140614302
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
CID 86667400
[2-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl] 2-methylprop-2-enoate
CID 87415315
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622

Frequently Asked Questions

What is the IUPAC name of disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride?
The IUPAC name of disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride (CID 158266596) is disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride.
What is the SMILES notation for disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride?
The canonical SMILES for disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride is C=C(C)C(=O)Cl.C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)CO.[Na+].[Na+].
What is the InChIKey of disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride?
The InChIKey is GINCOZSTWHKFBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8F2O5S.C4H5ClO.C2H4F2O4S.2Na/c1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-3(2)4(5)6;3-2(4,1-5)9(6,7)8;;/h1,3H2,2H3,(H,10,11,12);1H2,2H3;5H,1H2,(H,6,7,8);;/q;;;2*+1/p-2.
What are the key properties of disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride?
disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride has a molecular weight of 540.80 g/mol, XLogP of -5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 158266596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).