1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate

C10H8F7O7S- — CID 58352285

IUPAC1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H9F7O7S/c1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22/h6H,1,3H2,2H3,(H,20,21,22)/p-1
InChIKeyTZYUFESSIRNBDK-UHFFFAOYSA-M
MW405.22 g/mol
LogP1.35
Rot. Bonds7

About 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate

1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate (PubChem CID 58352285) has the molecular formula C10H8F7O7S- and a molecular weight of 405.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
PubChem CID58352285
Molecular FormulaC10H8F7O7S-
Molecular Weight405.22 g/mol
Exact Mass404.99
IUPAC Name1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H9F7O7S/c1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22/h6H,1,3H2,2H3,(H,20,21,22)/p-1
InChIKeyTZYUFESSIRNBDK-UHFFFAOYSA-M
XLogP1.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate 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

1,1,3,3,3-Pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 57793672
1,1,2,2-Tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
1,1-Difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate
CID 58352272
1,1-Difluoro-2-[3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
CID 58352273
2-[2,2-Difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
CID 58352276
2-[2,2-Difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
CID 58352277
2-(2,2-Difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate
CID 58352278
2-(2,2-Difluoro-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 58352279
2-(2,2-Difluoro-3-methyl-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonate
CID 58352283
2-(2,2-Difluoro-3-methyl-3-prop-2-enoyloxybutanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 58352284
1,1-Difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonic acid
CID 58352286
2-[2,2-Difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
CID 58352287

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate (CID 58352285) is 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
The InChIKey is TZYUFESSIRNBDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F7O7S/c1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22/h6H,1,3H2,2H3,(H,20,21,22)/p-1.
What are the key properties of 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate?
1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate has a molecular weight of 405.22 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate is sourced from PubChem (CID 58352285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).