bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium

C8H8F2O5P+ — CID 87873058

IUPACbis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium
SMILESC=CC(=O)C(F)O[P+](=O)OC(F)C(=O)C=C
InChIInChI=1S/C8H8F2O5P/c1-3-5(11)7(9)14-16(13)15-8(10)6(12)4-2/h3-4,7-8H,1-2H2/q+1
InChIKeyGXXIQCJFRJDTHA-UHFFFAOYSA-N
MW253.12 g/mol
LogP1.78
Rot. Bonds8

About bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium

bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium (PubChem CID 87873058) has the molecular formula C8H8F2O5P+ and a molecular weight of 253.12 g/mol. Its IUPAC name is bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium.

Molecular Properties

Compound Namebis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium
PubChem CID87873058
Molecular FormulaC8H8F2O5P+
Molecular Weight253.12 g/mol
Exact Mass253.01
IUPAC Namebis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium
SMILESC=CC(=O)C(F)O[P+](=O)OC(F)C(=O)C=C
InChIInChI=1S/C8H8F2O5P/c1-3-5(11)7(9)14-16(13)15-8(10)6(12)4-2/h3-4,7-8H,1-2H2/q+1
InChIKeyGXXIQCJFRJDTHA-UHFFFAOYSA-N
XLogP1.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(1-carboxyprop-2-enoxy)-oxophosphanium
CID 87520434
bis(difluoromethoxy)-oxophosphanium
CID 21265767
1-fluoroprop-2-enyl prop-2-enoate
CID 87065178
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
2-methyl-3-oxopent-4-enal
CID 123435726
bis(1-fluoroprop-2-enyl) oxalate
CID 174444690
2-chloro-3-oxopent-4-enal
CID 173426703
1,2,3-trifluoroprop-2-enyl prop-2-enoate
CID 173408929
(4S)-4-(2,2,3,3-tetrafluoropropoxy)pent-1-en-3-one
CID 167252091
oxo-di(prop-2-enoyl)phosphanium
CID 56989875
1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
CID 87949090
2-[4-(1,3-dioxopent-4-en-2-yloxy)cyclohexyl]oxy-3-oxopent-4-enal
CID 57109771

Frequently Asked Questions

What is the IUPAC name of bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium?
The IUPAC name of bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium (CID 87873058) is bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium.
What is the SMILES notation for bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium?
The canonical SMILES for bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium is C=CC(=O)C(F)O[P+](=O)OC(F)C(=O)C=C.
What is the InChIKey of bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium?
The InChIKey is GXXIQCJFRJDTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O5P/c1-3-5(11)7(9)14-16(13)15-8(10)6(12)4-2/h3-4,7-8H,1-2H2/q+1.
What are the key properties of bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium?
bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium has a molecular weight of 253.12 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-fluoro-2-oxobut-3-enoxy)-oxophosphanium is sourced from PubChem (CID 87873058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).