1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid

C9H9F5O7S — CID 58352281

IUPAC1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC(C(=O)OCC(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F5O7S/c1-4(2)6(15)21-5(9(12,13)14)7(16)20-3-8(10,11)22(17,18)19/h5H,1,3H2,2H3,(H,17,18,19)
InChIKeyVXMOXDDLVLQSNY-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.06
Rot. Bonds6

About 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid

1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid (PubChem CID 58352281) has the molecular formula C9H9F5O7S and a molecular weight of 356.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid
PubChem CID58352281
Molecular FormulaC9H9F5O7S
Molecular Weight356.22 g/mol
Exact Mass356.00
IUPAC Name1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC(C(=O)OCC(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F5O7S/c1-4(2)6(15)21-5(9(12,13)14)7(16)20-3-8(10,11)22(17,18)19/h5H,1,3H2,2H3,(H,17,18,19)
InChIKeyVXMOXDDLVLQSNY-UHFFFAOYSA-N
XLogP1.06
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid (CID 58352281) is 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid is C=C(C)C(=O)OC(C(=O)OCC(F)(F)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid?
The InChIKey is VXMOXDDLVLQSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O7S/c1-4(2)6(15)21-5(9(12,13)14)7(16)20-3-8(10,11)22(17,18)19/h5H,1,3H2,2H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid has a molecular weight of 356.22 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 58352281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).