ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate

C35H43F9O13S3 — CID 167700697

IUPACethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCOC(=O)CC1CCC(c2ccc(O)cc2)CC1.CCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F3O5S.C16H22O3.C2F6O5S2/c1-2-24-16(21)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)25-26(22,23)17(18,19)20;1-2-19-16(18)11-12-3-5-13(6-4-12)14-7-9-15(17)10-8-14;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h7-10,12-13H,2-6,11H2,1H3;7-10,12-13,17H,2-6,11H2,1H3;
InChIKeyYINFUKIXVPHULU-UHFFFAOYSA-N
MW938.90 g/mol
LogP8.46
Rot. Bonds12

About ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate

ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 167700697) has the molecular formula C35H43F9O13S3 and a molecular weight of 938.90 g/mol. Its IUPAC name is ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID167700697
Molecular FormulaC35H43F9O13S3
Molecular Weight938.90 g/mol
Exact Mass938.17
IUPAC Nameethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCOC(=O)CC1CCC(c2ccc(O)cc2)CC1.CCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F3O5S.C16H22O3.C2F6O5S2/c1-2-24-16(21)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)25-26(22,23)17(18,19)20;1-2-19-16(18)11-12-3-5-13(6-4-12)14-7-9-15(17)10-8-14;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h7-10,12-13H,2-6,11H2,1H3;7-10,12-13,17H,2-6,11H2,1H3;
InChIKeyYINFUKIXVPHULU-UHFFFAOYSA-N
XLogP8.46
TPSA193.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.90
LogP ≤ 58.46
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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Related Compounds

ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 167580396
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
fluoro 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate
CID 145078268
2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid
CID 87131570
ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
CID 86634685
methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961457
ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate
CID 91058570
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
CID 160827399
trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
CID 160617511
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 167700697) is ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate is CCOC(=O)CC1CCC(c2ccc(O)cc2)CC1.CCOC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is YINFUKIXVPHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S.C16H22O3.C2F6O5S2/c1-2-24-16(21)11-12-3-5-13(6-4-12)14-7-9-15(10-8-14)25-26(22,23)17(18,19)20;1-2-19-16(18)11-12-3-5-13(6-4-12)14-7-9-15(17)10-8-14;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h7-10,12-13H,2-6,11H2,1H3;7-10,12-13,17H,2-6,11H2,1H3;.
What are the key properties of ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 938.90 g/mol, XLogP of 8.46, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 167700697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).