2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C95H93F12IO22S5 — CID 163809884

IUPAC2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(C)(O)c1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.CC(C)(O)c1cc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.CC(C)(O)c1cc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.C18H15S.C17H21F5O8S.C16H19F5O7S.C14H18F2O7S.C12H10I/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,24)9-5-10(15(3,4)25)7-11(6-9)29-8-12(23)30-13(16(18,19)20)17(21,22)31(26,27)28;1-13(2,23)9-5-8(6-10(7-9)14(3,4)24)11(22)28-12(15(17,18)19)16(20,21)29(25,26)27;1-12(2,18)8-5-9(13(3,4)19)7-10(6-8)23-11(17)14(15,16)24(20,21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-13H;1-15H;5-7,13,24-25H,8H2,1-4H3,(H,26,27,28);5-7,12,23-24H,1-4H3,(H,25,26,27);5-7,18-19H,1-4H3,(H,20,21,22);1-10H/q2*+1;;;;+1/p-3
InChIKeyNMHXRTICWXGSOM-UHFFFAOYSA-K
MW2101.98 g/mol
LogP16.01
Rot. Bonds25

About 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 163809884) has the molecular formula C95H93F12IO22S5 and a molecular weight of 2101.98 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
PubChem CID163809884
Molecular FormulaC95H93F12IO22S5
Molecular Weight2101.98 g/mol
Exact Mass2100.36
IUPAC Name2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(C)(O)c1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.CC(C)(O)c1cc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.CC(C)(O)c1cc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.C18H15S.C17H21F5O8S.C16H19F5O7S.C14H18F2O7S.C12H10I/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,24)9-5-10(15(3,4)25)7-11(6-9)29-8-12(23)30-13(16(18,19)20)17(21,22)31(26,27)28;1-13(2,23)9-5-8(6-10(7-9)14(3,4)24)11(22)28-12(15(17,18)19)16(20,21)29(25,26)27;1-12(2,18)8-5-9(13(3,4)19)7-10(6-8)23-11(17)14(15,16)24(20,21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-13H;1-15H;5-7,13,24-25H,8H2,1-4H3,(H,26,27,28);5-7,12,23-24H,1-4H3,(H,25,26,27);5-7,18-19H,1-4H3,(H,20,21,22);1-10H/q2*+1;;;;+1/p-3
InChIKeyNMHXRTICWXGSOM-UHFFFAOYSA-K
XLogP16.01
TPSA381.11 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002101.98
LogP ≤ 516.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 163809884) is 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CC(C)(O)c1cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.CC(C)(O)c1cc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.CC(C)(O)c1cc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc(C(C)(C)O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is NMHXRTICWXGSOM-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H13S.C18H15S.C17H21F5O8S.C16H19F5O7S.C14H18F2O7S.C12H10I/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,24)9-5-10(15(3,4)25)7-11(6-9)29-8-12(23)30-13(16(18,19)20)17(21,22)31(26,27)28;1-13(2,23)9-5-8(6-10(7-9)14(3,4)24)11(22)28-12(15(17,18)19)16(20,21)29(25,26)27;1-12(2,18)8-5-9(13(3,4)19)7-10(6-8)23-11(17)14(15,16)24(20,21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-13H;1-15H;5-7,13,24-25H,8H2,1-4H3,(H,26,27,28);5-7,12,23-24H,1-4H3,(H,25,26,27);5-7,18-19H,1-4H3,(H,20,21,22);1-10H/q2*+1;;;;+1/p-3.
What are the key properties of 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2101.98 g/mol, XLogP of 16.01, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-hydroxypropan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 163809884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).