tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)

C153H165F87O51S18 — CID 159413188

IUPACtris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)
SMILESC[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CCCO)CC(=O)c1ccccc1.C[S+](CCCO)CC(=O)c1ccccc1.C[S+](CCCO)CC(=O)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/3C14H21O3S.3C12H17O3S.3C12H17O2S.3C8HF17O3S.3C4HF9O3S.3CHF3O3S/c3*15-8-4-10-18(11-5-9-16)12-14(17)13-6-2-1-3-7-13;3*1-16(8-11(14)7-13)9-12(15)10-5-3-2-4-6-10;3*1-15(9-5-8-13)10-12(14)11-6-3-2-4-7-11;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;3*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;3*2-1(3,4)8(5,6)7/h3*1-3,6-7,15-16H,4-5,8-12H2;3*2-6,11,13-14H,7-9H2,1H3;3*2-4,6-7,13H,5,8-10H2,1H3;3*(H,26,27,28);3*(H,14,15,16);3*(H,5,6,7)/q9*+1;;;;;;;;;/p-9
InChIKeyLOVJMZICCSMWMD-UHFFFAOYSA-E
MW5049.98 g/mol
LogP29.19
Rot. Bonds93

About tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)

tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate) (PubChem CID 159413188) has the molecular formula C153H165F87O51S18 and a molecular weight of 5049.98 g/mol. Its IUPAC name is tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)
PubChem CID159413188
Molecular FormulaC153H165F87O51S18
Molecular Weight5049.98 g/mol
Exact Mass5046.39
IUPAC Nametris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)
SMILESC[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CCCO)CC(=O)c1ccccc1.C[S+](CCCO)CC(=O)c1ccccc1.C[S+](CCCO)CC(=O)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/3C14H21O3S.3C12H17O3S.3C12H17O2S.3C8HF17O3S.3C4HF9O3S.3CHF3O3S/c3*15-8-4-10-18(11-5-9-16)12-14(17)13-6-2-1-3-7-13;3*1-16(8-11(14)7-13)9-12(15)10-5-3-2-4-6-10;3*1-15(9-5-8-13)10-12(14)11-6-3-2-4-7-11;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;3*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;3*2-1(3,4)8(5,6)7/h3*1-3,6-7,15-16H,4-5,8-12H2;3*2-6,11,13-14H,7-9H2,1H3;3*2-4,6-7,13H,5,8-10H2,1H3;3*(H,26,27,28);3*(H,14,15,16);3*(H,5,6,7)/q9*+1;;;;;;;;;/p-9
InChIKeyLOVJMZICCSMWMD-UHFFFAOYSA-E
XLogP29.19
TPSA971.88 Ų
H-Bond Donors15
H-Bond Acceptors51
Rotatable Bonds93
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005049.98
LogP ≤ 529.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1051

Analyze tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxypropyl-ethyl-phenacylsulfanium
CID 23522374
dibutyl(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547735
dibutyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18548128
dibutyl(phenacyl)sulfanium bromide
CID 10545452
tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87455812
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
CID 22023924
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 139914348
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 21418855
dihexyl(phenacyl)sulfanium
CID 23522392
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
dimethyl(2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547818
butyl-phenacyl-phenylsulfanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);phenacyl(diphenyl)sulfanium
CID 161337535

Frequently Asked Questions

What is the IUPAC name of tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)?
The IUPAC name of tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate) (CID 159413188) is tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate).
What is the SMILES notation for tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)?
The canonical SMILES for tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate) is C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CC(=O)c1ccccc1)CC(O)CO.C[S+](CCCO)CC(=O)c1ccccc1.C[S+](CCCO)CC(=O)c1ccccc1.C[S+](CCCO)CC(=O)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=C(C[S+](CCCO)CCCO)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)?
The InChIKey is LOVJMZICCSMWMD-UHFFFAOYSA-E. The full InChI is InChI=1S/3C14H21O3S.3C12H17O3S.3C12H17O2S.3C8HF17O3S.3C4HF9O3S.3CHF3O3S/c3*15-8-4-10-18(11-5-9-16)12-14(17)13-6-2-1-3-7-13;3*1-16(8-11(14)7-13)9-12(15)10-5-3-2-4-6-10;3*1-15(9-5-8-13)10-12(14)11-6-3-2-4-7-11;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;3*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;3*2-1(3,4)8(5,6)7/h3*1-3,6-7,15-16H,4-5,8-12H2;3*2-6,11,13-14H,7-9H2,1H3;3*2-4,6-7,13H,5,8-10H2,1H3;3*(H,26,27,28);3*(H,14,15,16);3*(H,5,6,7)/q9*+1;;;;;;;;;/p-9.
What are the key properties of tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)?
tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate) has a molecular weight of 5049.98 g/mol, XLogP of 29.19, 93 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 159413188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).