2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate

C50H34F11IO10S3 — CID 157131544

IUPAC2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C18H13S.C12H10I.C10H4F8O5S.C10H9F3O5S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-13H;1-10H;2H,1H2,(H,20,21,22);1-5,8H,6H2,(H,15,16,17)/q2*+1;;/p-2
InChIKeyAJDDFYMEKQXZRQ-UHFFFAOYSA-L
MW1226.89 g/mol
LogP8.88
Rot. Bonds11

About 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate

2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate (PubChem CID 157131544) has the molecular formula C50H34F11IO10S3 and a molecular weight of 1226.89 g/mol. Its IUPAC name is 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate
PubChem CID157131544
Molecular FormulaC50H34F11IO10S3
Molecular Weight1226.89 g/mol
Exact Mass1226.02
IUPAC Name2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C18H13S.C12H10I.C10H4F8O5S.C10H9F3O5S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-13H;1-10H;2H,1H2,(H,20,21,22);1-5,8H,6H2,(H,15,16,17)/q2*+1;;/p-2
InChIKeyAJDDFYMEKQXZRQ-UHFFFAOYSA-L
XLogP8.88
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.89
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23118490
1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
3-Phenylcarbonyloxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652134
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] benzoate
CID 87083605
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 87181444
[4,4-Bis(trifluoromethylsulfonyl)-4-(triphenyl-lambda4-sulfanyl)butan-2-yl] benzoate
CID 87246899
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
CID 87275028
[1,1,1,3,3-Pentafluoro-3-[1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-yl]oxysulfonylpropan-2-yl] benzoate
CID 87339595
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-naphthalen-1-yl-3-(2,2,2-trifluoroethoxy)thiolan-1-ium
CID 87339596
Benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid
CID 87386430
Benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
CID 87386673

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate (CID 157131544) is 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate?
The InChIKey is AJDDFYMEKQXZRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13S.C12H10I.C10H4F8O5S.C10H9F3O5S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-4-3(5(12)7(14)8(15)6(4)13)9(19)23-2(10(16,17)18)1-24(20,21)22;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-13H;1-10H;2H,1H2,(H,20,21,22);1-5,8H,6H2,(H,15,16,17)/q2*+1;;/p-2.
What are the key properties of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate?
2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate has a molecular weight of 1226.89 g/mol, XLogP of 8.88, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 157131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).