1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid

C9H12F2O7S — CID 58352344

IUPAC1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
SMILESC=C(C)C(=O)OCCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H12F2O7S/c1-6(2)8(13)17-4-3-7(12)18-5-9(10,11)19(14,15)16/h1,3-5H2,2H3,(H,14,15,16)
InChIKeyDNHBUINYARGRLE-UHFFFAOYSA-N
MW302.25 g/mol
LogP0.52
Rot. Bonds7

About 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid (PubChem CID 58352344) has the molecular formula C9H12F2O7S and a molecular weight of 302.25 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
PubChem CID58352344
Molecular FormulaC9H12F2O7S
Molecular Weight302.25 g/mol
Exact Mass302.03
IUPAC Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
SMILESC=C(C)C(=O)OCCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H12F2O7S/c1-6(2)8(13)17-4-3-7(12)18-5-9(10,11)19(14,15)16/h1,3-5H2,2H3,(H,14,15,16)
InChIKeyDNHBUINYARGRLE-UHFFFAOYSA-N
XLogP0.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium
CID 163431506
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
CID 163561958

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid (CID 58352344) is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid is C=C(C)C(=O)OCCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid?
The InChIKey is DNHBUINYARGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O7S/c1-6(2)8(13)17-4-3-7(12)18-5-9(10,11)19(14,15)16/h1,3-5H2,2H3,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid has a molecular weight of 302.25 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 58352344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).