1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid

C8H8F4O7S — CID 87451250

IUPAC1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
SMILESCOC(=O)/C=C\C(=O)OCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H8F4O7S/c1-18-5(13)2-3-6(14)19-4-7(9,10)8(11,12)20(15,16)17/h2-3H,4H2,1H3,(H,15,16,17)/b3-2-
InChIKeyVQQDHDFFEOYJOG-IHWYPQMZSA-N
MW324.20 g/mol
LogP0.37
Rot. Bonds6

About 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid

1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid (PubChem CID 87451250) has the molecular formula C8H8F4O7S and a molecular weight of 324.20 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
PubChem CID87451250
Molecular FormulaC8H8F4O7S
Molecular Weight324.20 g/mol
Exact Mass323.99
IUPAC Name1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
SMILESCOC(=O)/C=C\C(=O)OCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H8F4O7S/c1-18-5(13)2-3-6(14)19-4-7(9,10)8(11,12)20(15,16)17/h2-3H,4H2,1H3,(H,15,16,17)/b3-2-
InChIKeyVQQDHDFFEOYJOG-IHWYPQMZSA-N
XLogP0.37
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664328
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
1,1,2,2,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 175157246
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid (CID 87451250) is 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid is COC(=O)/C=C\C(=O)OCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid?
The InChIKey is VQQDHDFFEOYJOG-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H8F4O7S/c1-18-5(13)2-3-6(14)19-4-7(9,10)8(11,12)20(15,16)17/h2-3H,4H2,1H3,(H,15,16,17)/b3-2-.
What are the key properties of 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid?
1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid has a molecular weight of 324.20 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 87451250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).