[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium

C9H13F2O7S+ — CID 163431506

IUPAC[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium
SMILES[H]/[O+]=C(/OCC(F)(F)S(=O)(=O)O)C(C)OC(=O)C(=C)C
InChIInChI=1S/C9H12F2O7S/c1-5(2)7(12)18-6(3)8(13)17-4-9(10,11)19(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p+1
InChIKeyAQWDAPWLSUKZTB-UHFFFAOYSA-O
MW303.26 g/mol
LogP0.49
Rot. Bonds6

About [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium

[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium (PubChem CID 163431506) has the molecular formula C9H13F2O7S+ and a molecular weight of 303.26 g/mol. Its IUPAC name is [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium.

Molecular Properties

Compound Name[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium
PubChem CID163431506
Molecular FormulaC9H13F2O7S+
Molecular Weight303.26 g/mol
Exact Mass303.03
IUPAC Name[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium
SMILES[H]/[O+]=C(/OCC(F)(F)S(=O)(=O)O)C(C)OC(=O)C(=C)C
InChIInChI=1S/C9H12F2O7S/c1-5(2)7(12)18-6(3)8(13)17-4-9(10,11)19(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p+1
InChIKeyAQWDAPWLSUKZTB-UHFFFAOYSA-O
XLogP0.49
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
CID 163561958
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
CID 159477294
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate
CID 87413828

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium?
The IUPAC name of [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium (CID 163431506) is [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium.
What is the SMILES notation for [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium?
The canonical SMILES for [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium is [H]/[O+]=C(/OCC(F)(F)S(=O)(=O)O)C(C)OC(=O)C(=C)C.
What is the InChIKey of [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium?
The InChIKey is AQWDAPWLSUKZTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12F2O7S/c1-5(2)7(12)18-6(3)8(13)17-4-9(10,11)19(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p+1.
What are the key properties of [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium?
[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium has a molecular weight of 303.26 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium is sourced from PubChem (CID 163431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).