2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

C21H15F5O5S2 — CID 162423175

IUPAC2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1O)C(F)(F)F
InChIInChI=1S/C21H15F5O5S2/c22-20(23,24)19(21(25,26)33(28,29)30)31-18-12-11-16(13-17(18)27)32(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H-,27,28,29,30)
InChIKeyBXHDOJWWARQUEJ-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.94
Rot. Bonds7

About 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 162423175) has the molecular formula C21H15F5O5S2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID162423175
Molecular FormulaC21H15F5O5S2
Molecular Weight506.47 g/mol
Exact Mass506.03
IUPAC Name2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1O)C(F)(F)F
InChIInChI=1S/C21H15F5O5S2/c22-20(23,24)19(21(25,26)33(28,29)30)31-18-12-11-16(13-17(18)27)32(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H-,27,28,29,30)
InChIKeyBXHDOJWWARQUEJ-UHFFFAOYSA-N
XLogP4.94
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium
CID 86609524
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate
CID 151822916
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
CID 155623608
diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159559917
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718

Frequently Asked Questions

What is the IUPAC name of 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 162423175) is 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1O)C(F)(F)F.
What is the InChIKey of 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is BXHDOJWWARQUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5O5S2/c22-20(23,24)19(21(25,26)33(28,29)30)31-18-12-11-16(13-17(18)27)32(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H-,27,28,29,30).
What are the key properties of 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 506.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 162423175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).