methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate

C33H41F5O8S — CID 158209323

IUPACmethane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESC.C.COC(=O)c1cc(C2=CCCC2(C)C)c(O)cc1F.COC(=O)c1cc(C2=CCCC2(C)C)c(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C16H16F4O5S.C15H17FO3.2CH4/c1-15(2)6-4-5-11(15)9-7-10(14(21)24-3)12(17)8-13(9)25-26(22,23)16(18,19)20;1-15(2)6-4-5-11(15)9-7-10(14(18)19-3)12(16)8-13(9)17;;/h5,7-8H,4,6H2,1-3H3;5,7-8,17H,4,6H2,1-3H3;2*1H4
InChIKeyGBWLPAFXAQKDRS-UHFFFAOYSA-N
MW692.74 g/mol
LogP8.84
Rot. Bonds6

About methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate

methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158209323) has the molecular formula C33H41F5O8S and a molecular weight of 692.74 g/mol. Its IUPAC name is methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158209323
Molecular FormulaC33H41F5O8S
Molecular Weight692.74 g/mol
Exact Mass692.24
IUPAC Namemethane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESC.C.COC(=O)c1cc(C2=CCCC2(C)C)c(O)cc1F.COC(=O)c1cc(C2=CCCC2(C)C)c(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C16H16F4O5S.C15H17FO3.2CH4/c1-15(2)6-4-5-11(15)9-7-10(14(21)24-3)12(17)8-13(9)25-26(22,23)16(18,19)20;1-15(2)6-4-5-11(15)9-7-10(14(18)19-3)12(16)8-13(9)17;;/h5,7-8H,4,6H2,1-3H3;5,7-8,17H,4,6H2,1-3H3;2*1H4
InChIKeyGBWLPAFXAQKDRS-UHFFFAOYSA-N
XLogP8.84
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.74
LogP ≤ 58.84
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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Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate (CID 158209323) is methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate is C.C.COC(=O)c1cc(C2=CCCC2(C)C)c(O)cc1F.COC(=O)c1cc(C2=CCCC2(C)C)c(OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GBWLPAFXAQKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O5S.C15H17FO3.2CH4/c1-15(2)6-4-5-11(15)9-7-10(14(21)24-3)12(17)8-13(9)25-26(22,23)16(18,19)20;1-15(2)6-4-5-11(15)9-7-10(14(18)19-3)12(16)8-13(9)17;;/h5,7-8H,4,6H2,1-3H3;5,7-8,17H,4,6H2,1-3H3;2*1H4.
What are the key properties of methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 692.74 g/mol, XLogP of 8.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158209323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).