methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate

C31H39F3O8S — CID 157098222

IUPACmethyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(O)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C16H19F3O5S.C15H20O3/c1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19;1-15(2)8-4-5-12(15)11-9-10(14(17)18-3)6-7-13(11)16/h6-7,9,12H,4-5,8H2,1-3H3;6-7,9,12,16H,4-5,8H2,1-3H3/t2*12-/m00/s1
InChIKeyAFLNIVLMZBBFEQ-ILSZIBLNSA-N
MW628.71 g/mol
LogP7.47
Rot. Bonds6

About methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 157098222) has the molecular formula C31H39F3O8S and a molecular weight of 628.71 g/mol. Its IUPAC name is methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID157098222
Molecular FormulaC31H39F3O8S
Molecular Weight628.71 g/mol
Exact Mass628.23
IUPAC Namemethyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(O)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C16H19F3O5S.C15H20O3/c1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19;1-15(2)8-4-5-12(15)11-9-10(14(17)18-3)6-7-13(11)16/h6-7,9,12H,4-5,8H2,1-3H3;6-7,9,12,16H,4-5,8H2,1-3H3/t2*12-/m00/s1
InChIKeyAFLNIVLMZBBFEQ-ILSZIBLNSA-N
XLogP7.47
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-hydroxy-3-[(1S)-1,2,2-trimethylcyclopentyl]benzoate
CID 15519738
methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate
CID 15819462
Methyl 3-(5,5-dimethylcyclopent-1-enyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 57467618
5-{[(3,5-Di-t-butyl-4-hydroxybenzoyl)oxy]methyl}-2-norbornene
CID 101916742
2-[2-(3-Ethoxycarbonylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetic acid
CID 20090621
(4-Fluorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20359168
(3,5-Difluorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20359176
3-(1-Adamantyl)-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 21690811
Methyl 3-(1-adamantyl)-4-(trifluoromethyl)sulfonyloxybenzoate
CID 22252795
Methyl 3-(3-hydroxypropyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574944
Ethyl 3-tert-butyl-4-trifluoromethanesulphonyloxybenzoate
CID 22606885
1,1,1-Trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate
CID 54244979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate (CID 157098222) is methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(O)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@@H]2CCCC2(C)C)c1.
What is the InChIKey of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is AFLNIVLMZBBFEQ-ILSZIBLNSA-N. The full InChI is InChI=1S/C16H19F3O5S.C15H20O3/c1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19;1-15(2)8-4-5-12(15)11-9-10(14(17)18-3)6-7-13(11)16/h6-7,9,12H,4-5,8H2,1-3H3;6-7,9,12,16H,4-5,8H2,1-3H3/t2*12-/m00/s1.
What are the key properties of methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 628.71 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 157098222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).