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

C9H8F5O7S- — CID 58352280

IUPAC1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate
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)/p-1
InChIKeyVXMOXDDLVLQSNY-UHFFFAOYSA-M
MW355.21 g/mol
LogP0.72
Rot. Bonds6

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

1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate (PubChem CID 58352280) has the molecular formula C9H8F5O7S- and a molecular weight of 355.21 g/mol. Its IUPAC name is 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate
PubChem CID58352280
Molecular FormulaC9H8F5O7S-
Molecular Weight355.21 g/mol
Exact Mass354.99
IUPAC Name1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate
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)/p-1
InChIKeyVXMOXDDLVLQSNY-UHFFFAOYSA-M
XLogP0.72
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 50.72
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'}

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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]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate (CID 58352280) is 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate 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]oxyethanesulfonate?
The InChIKey is VXMOXDDLVLQSNY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate?
1,1-difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate has a molecular weight of 355.21 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]oxyethanesulfonate is sourced from PubChem (CID 58352280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).