1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate

C13H7F6O4S- — CID 59344331

IUPAC1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)Oc1ccc2ccccc2c1
InChIInChI=1S/C13H8F6O4S/c14-11(15,13(18,19)24(20,21)22)12(16,17)23-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,20,21,22)/p-1
InChIKeyKNELPVIEITVYSP-UHFFFAOYSA-M
MW373.25 g/mol
LogP3.58
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate (PubChem CID 59344331) has the molecular formula C13H7F6O4S- and a molecular weight of 373.25 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate
PubChem CID59344331
Molecular FormulaC13H7F6O4S-
Molecular Weight373.25 g/mol
Exact Mass373.00
IUPAC Name1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)Oc1ccc2ccccc2c1
InChIInChI=1S/C13H8F6O4S/c14-11(15,13(18,19)24(20,21)22)12(16,17)23-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,20,21,22)/p-1
InChIKeyKNELPVIEITVYSP-UHFFFAOYSA-M
XLogP3.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.58
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-phenoxypropane-1-sulfonate
CID 59344337
1,1,2,2,3,3-hexafluoro-3-naphthalen-1-yloxypropane-1-sulfonate
CID 59344325
difluoro(naphthalen-2-yl)methanesulfonate
CID 44560743
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917
[dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139975199
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
CID 140670191
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22044371

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate (CID 59344331) is 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)Oc1ccc2ccccc2c1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate?
The InChIKey is KNELPVIEITVYSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F6O4S/c14-11(15,13(18,19)24(20,21)22)12(16,17)23-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,20,21,22)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-naphthalen-2-yloxypropane-1-sulfonate has a molecular weight of 373.25 g/mol, XLogP of 3.58, 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-naphthalen-2-yloxypropane-1-sulfonate is sourced from PubChem (CID 59344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).