[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate

C14H13F5O3S — CID 23642976

IUPAC[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC1(Cc2cc(F)cc(F)c2)CCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F5O3S/c1-13(8-9-5-10(15)7-11(16)6-9)4-2-3-12(13)22-23(20,21)14(17,18)19/h3,5-7H,2,4,8H2,1H3
InChIKeySYBLZDATRXRJIR-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.06
Rot. Bonds4

About [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate

[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 23642976) has the molecular formula C14H13F5O3S and a molecular weight of 356.31 g/mol. Its IUPAC name is [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID23642976
Molecular FormulaC14H13F5O3S
Molecular Weight356.31 g/mol
Exact Mass356.05
IUPAC Name[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC1(Cc2cc(F)cc(F)c2)CCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F5O3S/c1-13(8-9-5-10(15)7-11(16)6-9)4-2-3-12(13)22-23(20,21)14(17,18)19/h3,5-7H,2,4,8H2,1H3
InChIKeySYBLZDATRXRJIR-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
CID 11395284
[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076854
(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
CID 10567393
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076706
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 102574213
ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 14900173
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate (CID 23642976) is [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate is CC1(Cc2cc(F)cc(F)c2)CCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is SYBLZDATRXRJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O3S/c1-13(8-9-5-10(15)7-11(16)6-9)4-2-3-12(13)22-23(20,21)14(17,18)19/h3,5-7H,2,4,8H2,1H3.
What are the key properties of [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate?
[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 356.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23642976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).