1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate

C11H14F3O7S- — CID 58352339

IUPAC1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
SMILESC=C(F)C(=O)OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H15F3O7S/c1-8(12)10(16)20-6-4-2-3-5-9(15)21-7-11(13,14)22(17,18)19/h1-7H2,(H,17,18,19)/p-1
InChIKeyPSEYYZXNHRYDCF-UHFFFAOYSA-M
MW347.29 g/mol
LogP1.25
Rot. Bonds10

About 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate

1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate (PubChem CID 58352339) has the molecular formula C11H14F3O7S- and a molecular weight of 347.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
PubChem CID58352339
Molecular FormulaC11H14F3O7S-
Molecular Weight347.29 g/mol
Exact Mass347.04
IUPAC Name1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
SMILESC=C(F)C(=O)OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H15F3O7S/c1-8(12)10(16)20-6-4-2-3-5-9(15)21-7-11(13,14)22(17,18)19/h1-7H2,(H,17,18,19)/p-1
InChIKeyPSEYYZXNHRYDCF-UHFFFAOYSA-M
XLogP1.25
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate
CID 58352371
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate
CID 58352359
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxyethanesulfonate
CID 58352355
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
(2-chlorosulfonyl-2,2-difluoroethyl) 2-fluoroprop-2-enoate
CID 123215032
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
[(Z)-tetradec-12-enyl] 2-fluoroprop-2-enoate
CID 171776219
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 165366272

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate (CID 58352339) is 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate is C=C(F)C(=O)OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate?
The InChIKey is PSEYYZXNHRYDCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15F3O7S/c1-8(12)10(16)20-6-4-2-3-5-9(15)21-7-11(13,14)22(17,18)19/h1-7H2,(H,17,18,19)/p-1.
What are the key properties of 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate?
1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate has a molecular weight of 347.29 g/mol, XLogP of 1.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate is sourced from PubChem (CID 58352339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).