methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate

C22H23F9O13S3 — CID 160906963

IUPACmethane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.COC(=O)Cc1ccc(O)cc1.COC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F3O5S.C9H10O3.C2F6O5S2.CH4/c1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-5H,6H2,1H3;2-5,10H,6H2,1H3;;1H4
InChIKeySQGRUKKJJKUIHX-UHFFFAOYSA-N
MW762.60 g/mol
LogP4.08
Rot. Bonds8

About methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate

methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 160906963) has the molecular formula C22H23F9O13S3 and a molecular weight of 762.60 g/mol. Its IUPAC name is methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namemethane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID160906963
Molecular FormulaC22H23F9O13S3
Molecular Weight762.60 g/mol
Exact Mass762.02
IUPAC Namemethane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.COC(=O)Cc1ccc(O)cc1.COC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F3O5S.C9H10O3.C2F6O5S2.CH4/c1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-5H,6H2,1H3;2-5,10H,6H2,1H3;;1H4
InChIKeySQGRUKKJJKUIHX-UHFFFAOYSA-N
XLogP4.08
TPSA193.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 160906963) is methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate is C.COC(=O)Cc1ccc(O)cc1.COC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is SQGRUKKJJKUIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S.C9H10O3.C2F6O5S2.CH4/c1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-5H,6H2,1H3;2-5,10H,6H2,1H3;;1H4.
What are the key properties of methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 762.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-(4-hydroxyphenyl)acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 160906963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).