methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate

C16H19F3O5S — CID 87398209

IUPACmethyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@H]2CCCC2(C)C)c1
InChIInChI=1S/C16H19F3O5S/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/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyBOVLRBURYLYYIF-GFCCVEGCSA-N
MW380.38 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 87398209) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID87398209
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Namemethyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@H]2CCCC2(C)C)c1
InChIInChI=1S/C16H19F3O5S/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/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyBOVLRBURYLYYIF-GFCCVEGCSA-N
XLogP4.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 161345415
methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate
CID 161398256
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate
CID 143789209
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262972
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 161390570
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate (CID 87398209) is methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@H]2CCCC2(C)C)c1.
What is the InChIKey of methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is BOVLRBURYLYYIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3O5S/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/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 380.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 87398209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).