1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium

C32H30F5O8S2+ — CID 159580217

IUPAC1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium
SMILESCOCc1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc(COC)c1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H15F5O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-25-5-8-3-7(4-9(6-26-2)10(8)20)11(21)27-12(13(15,16)17)14(18,19)28(22,23)24/h1-15H;3-4,12,20H,5-6H2,1-2H3,(H,22,23,24)/q+1;
InChIKeyMIXOXVKRPYYMTD-UHFFFAOYSA-N
MW701.71 g/mol
LogP7.04
Rot. Bonds11

About 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 159580217) has the molecular formula C32H30F5O8S2+ and a molecular weight of 701.71 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium
PubChem CID159580217
Molecular FormulaC32H30F5O8S2+
Molecular Weight701.71 g/mol
Exact Mass701.13
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium
SMILESCOCc1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc(COC)c1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H15F5O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-25-5-8-3-7(4-9(6-26-2)10(8)20)11(21)27-12(13(15,16)17)14(18,19)28(22,23)24/h1-15H;3-4,12,20H,5-6H2,1-2H3,(H,22,23,24)/q+1;
InChIKeyMIXOXVKRPYYMTD-UHFFFAOYSA-N
XLogP7.04
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.71
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium with MolForge

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Launch Full Analysis

Related Compounds

(4-Hydroxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149398
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-methacryloyloxy-benzoyloxy)-propane-1-sulfonate
CID 86639515
1,1,3,3,3-Pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid
CID 89932733
Benzoic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 131729979
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 140157096
[1,1,1,3,3-Pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 140508851
3-[4-Acetyl-2,6-bis(trifluoromethoxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;10-phenylphenoxathiin-10-ium
CID 157742698
5,5,6,6-Tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium
CID 158764295
Bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 159194198
methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxybenzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 159265544
2-Benzoyloxyethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;pentakis(triphenylsulfanium)
CID 161134813
1,1-Difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(4-iodophenyl)-diphenylsulfanium
CID 161238063

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium (CID 159580217) is 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium is COCc1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc(COC)c1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is MIXOXVKRPYYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C14H15F5O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-25-5-8-3-7(4-9(6-26-2)10(8)20)11(21)27-12(13(15,16)17)14(18,19)28(22,23)24/h1-15H;3-4,12,20H,5-6H2,1-2H3,(H,22,23,24)/q+1;.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 701.71 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-hydroxy-3,5-bis(methoxymethyl)benzoyl]oxypropane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 159580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).