2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid

C17H21F3O5S — CID 87131570

IUPAC2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3O5S/c1-2-15(16(21)22)13-5-3-11(4-6-13)12-7-9-14(10-8-12)25-26(23,24)17(18,19)20/h7-11,13,15H,2-6H2,1H3,(H,21,22)
InChIKeyWTBCZMXIJNOBLH-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid

2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid (PubChem CID 87131570) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid
PubChem CID87131570
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Name2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3O5S/c1-2-15(16(21)22)13-5-3-11(4-6-13)12-7-9-14(10-8-12)25-26(23,24)17(18,19)20/h7-11,13,15H,2-6H2,1H3,(H,21,22)
InChIKeyWTBCZMXIJNOBLH-UHFFFAOYSA-N
XLogP4.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961457
ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 167580396
ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167700697
4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
CID 159413937
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
2-cycloheptylbutanoic acid
CID 79007061
[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate
CID 134249095
1-[4-(4-methoxyphenyl)cyclohexyl]propan-1-amine
CID 126586754
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961456

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid?
The IUPAC name of 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid (CID 87131570) is 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid is CCC(C(=O)O)C1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid?
The InChIKey is WTBCZMXIJNOBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-2-15(16(21)22)13-5-3-11(4-6-13)12-7-9-14(10-8-12)25-26(23,24)17(18,19)20/h7-11,13,15H,2-6H2,1H3,(H,21,22).
What are the key properties of 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid?
2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid has a molecular weight of 394.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid is sourced from PubChem (CID 87131570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).