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

C51H66BiCl2F9O19S3 — CID 159092031

IUPACbis(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
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1.CC(C)O.CC(C)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H33ClO5.C21H25ClO4.C3H8O.3CHF3O3S.Bi/c1-17(2)28-15-21(27)16-30-23-11-7-19(8-12-23)24(3,4)18-5-9-22(10-6-18)29-14-20(26)13-25;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;1-3(2)4;3*2-1(3,4)8(5,6)7;/h5-12,17,20-21,26-27H,13-16H2,1-4H3;3-10,17,20,23H,11-14H2,1-2H3;3-4H,1-2H3;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyKCELAKDOAMWTNZ-UHFFFAOYSA-K
MW1530.14 g/mol
LogP8.88
Rot. Bonds27

About 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

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 (PubChem CID 159092031) has the molecular formula C51H66BiCl2F9O19S3 and a molecular weight of 1530.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159092031
Molecular FormulaC51H66BiCl2F9O19S3
Molecular Weight1530.14 g/mol
Exact Mass1528.24
IUPAC Namebis(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
SMILESCC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1.CC(C)O.CC(C)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H33ClO5.C21H25ClO4.C3H8O.3CHF3O3S.Bi/c1-17(2)28-15-21(27)16-30-23-11-7-19(8-12-23)24(3,4)18-5-9-22(10-6-18)29-14-20(26)13-25;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;1-3(2)4;3*2-1(3,4)8(5,6)7;/h5-12,17,20-21,26-27H,13-16H2,1-4H3;3-10,17,20,23H,11-14H2,1-2H3;3-4H,1-2H3;3*(H,5,6,7);/q;;;;;;+3/p-3
InChIKeyKCELAKDOAMWTNZ-UHFFFAOYSA-K
XLogP8.88
TPSA269.71 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.14
LogP ≤ 58.88
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'}

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Related Compounds

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
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-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
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-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
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

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1.CC(C)O.CC(C)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KCELAKDOAMWTNZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H33ClO5.C21H25ClO4.C3H8O.3CHF3O3S.Bi/c1-17(2)28-15-21(27)16-30-23-11-7-19(8-12-23)24(3,4)18-5-9-22(10-6-18)29-14-20(26)13-25;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;1-3(2)4;3*2-1(3,4)8(5,6)7;/h5-12,17,20-21,26-27H,13-16H2,1-4H3;3-10,17,20,23H,11-14H2,1-2H3;3-4H,1-2H3;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-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?
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 has a molecular weight of 1530.14 g/mol, XLogP of 8.88, 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-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 is sourced from PubChem (CID 159092031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).