1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate

C9H11F2O7S- — CID 58352289

IUPAC1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate
SMILESC=C(C)C(=O)OC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H12F2O7S/c1-5(2)7(12)18-6(3)8(13)17-4-9(10,11)19(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p-1
InChIKeyAQWDAPWLSUKZTB-UHFFFAOYSA-M
MW301.24 g/mol
LogP0.18
Rot. Bonds6

About 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate

1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate (PubChem CID 58352289) has the molecular formula C9H11F2O7S- and a molecular weight of 301.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate
PubChem CID58352289
Molecular FormulaC9H11F2O7S-
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate
SMILESC=C(C)C(=O)OC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H12F2O7S/c1-5(2)7(12)18-6(3)8(13)17-4-9(10,11)19(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p-1
InChIKeyAQWDAPWLSUKZTB-UHFFFAOYSA-M
XLogP0.18
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.18
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-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate (CID 58352289) is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate is C=C(C)C(=O)OC(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
The InChIKey is AQWDAPWLSUKZTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F2O7S/c1-5(2)7(12)18-6(3)8(13)17-4-9(10,11)19(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p-1.
What are the key properties of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate?
1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate has a molecular weight of 301.24 g/mol, XLogP of 0.18, 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-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate is sourced from PubChem (CID 58352289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).