bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol

C57H74BiCl2F9O19S3 — CID 158830496

IUPACbis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)COC2CCCCC2)cc1.CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.OC1CCCCC1
InChIInChI=1S/C27H37ClO5.C21H25ClO4.C6H12O.3CHF3O3S.Bi/c1-27(2,20-8-12-25(13-9-20)31-17-22(29)16-28)21-10-14-26(15-11-21)33-19-23(30)18-32-24-6-4-3-5-7-24;1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20;7-6-4-2-1-3-5-6;3*2-1(3,4)8(5,6)7;/h8-15,22-24,29-30H,3-7,16-19H2,1-2H3;3-10,17,20,23H,11-14H2,1-2H3;6-7H,1-5H2;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyIWZDLXAGPQHPEK-UHFFFAOYSA-K
MW1610.27 g/mol
LogP10.73
Rot. Bonds27

About bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol

bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol (PubChem CID 158830496) has the molecular formula C57H74BiCl2F9O19S3 and a molecular weight of 1610.27 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol
PubChem CID158830496
Molecular FormulaC57H74BiCl2F9O19S3
Molecular Weight1610.27 g/mol
Exact Mass1608.30
IUPAC Namebis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)COC2CCCCC2)cc1.CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.OC1CCCCC1
InChIInChI=1S/C27H37ClO5.C21H25ClO4.C6H12O.3CHF3O3S.Bi/c1-27(2,20-8-12-25(13-9-20)31-17-22(29)16-28)21-10-14-26(15-11-21)33-19-23(30)18-32-24-6-4-3-5-7-24;1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20;7-6-4-2-1-3-5-6;3*2-1(3,4)8(5,6)7;/h8-15,22-24,29-30H,3-7,16-19H2,1-2H3;3-10,17,20,23H,11-14H2,1-2H3;6-7H,1-5H2;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyIWZDLXAGPQHPEK-UHFFFAOYSA-K
XLogP10.73
TPSA269.71 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.27
LogP ≤ 510.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol with MolForge

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Related Compounds

bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;propan-2-ol
CID 159092031
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
CID 101202882
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 22946632
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol?
The IUPAC name of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol (CID 158830496) is bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol.
What is the SMILES notation for bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol?
The canonical SMILES for bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol is CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)COC2CCCCC2)cc1.CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.OC1CCCCC1.
What is the InChIKey of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol?
The InChIKey is IWZDLXAGPQHPEK-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H37ClO5.C21H25ClO4.C6H12O.3CHF3O3S.Bi/c1-27(2,20-8-12-25(13-9-20)31-17-22(29)16-28)21-10-14-26(15-11-21)33-19-23(30)18-32-24-6-4-3-5-7-24;1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20;7-6-4-2-1-3-5-6;3*2-1(3,4)8(5,6)7;/h8-15,22-24,29-30H,3-7,16-19H2,1-2H3;3-10,17,20,23H,11-14H2,1-2H3;6-7H,1-5H2;3*(H,5,6,7);/q;;;;;;+3/p-3.
What are the key properties of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol?
bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol has a molecular weight of 1610.27 g/mol, XLogP of 10.73, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-cyclohexyloxypropan-2-ol;1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;cyclohexanol is sourced from PubChem (CID 158830496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).