1,1-difluoro-2-pentanoyloxyethanesulfonate

C7H11F2O5S- — CID 59185150

IUPAC1,1-difluoro-2-pentanoyloxyethanesulfonate
SMILESCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C7H12F2O5S/c1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h2-5H2,1H3,(H,11,12,13)/p-1
InChIKeyMTKARAVXCQSIEO-UHFFFAOYSA-M
MW245.22 g/mol
LogP0.86
Rot. Bonds6

About 1,1-difluoro-2-pentanoyloxyethanesulfonate

1,1-difluoro-2-pentanoyloxyethanesulfonate (PubChem CID 59185150) has the molecular formula C7H11F2O5S- and a molecular weight of 245.22 g/mol. Its IUPAC name is 1,1-difluoro-2-pentanoyloxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-pentanoyloxyethanesulfonate
PubChem CID59185150
Molecular FormulaC7H11F2O5S-
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name1,1-difluoro-2-pentanoyloxyethanesulfonate
SMILESCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C7H12F2O5S/c1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h2-5H2,1H3,(H,11,12,13)/p-1
InChIKeyMTKARAVXCQSIEO-UHFFFAOYSA-M
XLogP0.86
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate
CID 59185156
1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
CID 58352339
carbanylium;1,1-difluoro-2-[4-[methoxy(dimethyl)silyl]butanoyloxy]ethanesulfonate;1,1-difluoro-2-[5-[methoxy(dimethyl)silyl]pentanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-(methoxy-methyl-propylsilyl)butanoyloxy]ethanesulfonate;2-[4-(ethyl-methoxy-methylsilyl)butanoyloxy]-1,1-difluoroethanesulfonate;methane
CID 161380030
2,2,2-trifluoroethyl octanoate
CID 14590003
2,2,2-trifluoroethyl icosanoate
CID 91691512
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
CID 167388432
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-pentanoyloxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-pentanoyloxyethanesulfonate (CID 59185150) is 1,1-difluoro-2-pentanoyloxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-pentanoyloxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-pentanoyloxyethanesulfonate is CCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-pentanoyloxyethanesulfonate?
The InChIKey is MTKARAVXCQSIEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12F2O5S/c1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h2-5H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 1,1-difluoro-2-pentanoyloxyethanesulfonate?
1,1-difluoro-2-pentanoyloxyethanesulfonate has a molecular weight of 245.22 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-pentanoyloxyethanesulfonate is sourced from PubChem (CID 59185150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).