1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate

C9H5F6O4S- — CID 59344337

IUPAC1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)Oc1ccccc1
InChIInChI=1S/C9H6F6O4S/c10-7(11,9(14,15)20(16,17)18)8(12,13)19-6-4-2-1-3-5-6/h1-5H,(H,16,17,18)/p-1
InChIKeyMBRBYECKQNPUTM-UHFFFAOYSA-M
MW323.19 g/mol
LogP2.43
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate (PubChem CID 59344337) has the molecular formula C9H5F6O4S- and a molecular weight of 323.19 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate
PubChem CID59344337
Molecular FormulaC9H5F6O4S-
Molecular Weight323.19 g/mol
Exact Mass322.98
IUPAC Name1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)Oc1ccccc1
InChIInChI=1S/C9H6F6O4S/c10-7(11,9(14,15)20(16,17)18)8(12,13)19-6-4-2-1-3-5-6/h1-5H,(H,16,17,18)/p-1
InChIKeyMBRBYECKQNPUTM-UHFFFAOYSA-M
XLogP2.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate
CID 59344331
(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-10-phenoxydecoxy)benzene
CID 139606431
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
1,1,2,2-tetrafluoro-2-phenoxyethanesulfonyl fluoride
CID 154731388
1,1,2,2,3,3-hexafluoro-3-naphthalen-1-yloxypropane-1-sulfonate
CID 59344325
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-phenoxyethoxy)ethanesulfonic acid
CID 59850749
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917
1,1,2,2,3,3,4-heptafluorobutoxybenzene
CID 88595618
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid;bis(triphenylsulfanium)
CID 173117711

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate (CID 59344337) is 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)Oc1ccccc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate?
The InChIKey is MBRBYECKQNPUTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F6O4S/c10-7(11,9(14,15)20(16,17)18)8(12,13)19-6-4-2-1-3-5-6/h1-5H,(H,16,17,18)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate has a molecular weight of 323.19 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-phenoxypropane-1-sulfonate is sourced from PubChem (CID 59344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).