[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate

C13H13F3O4S — CID 156780570

IUPAC[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2C=C(OS(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H13F3O4S/c1-19-11-5-2-9(3-6-11)10-4-7-12(8-10)20-21(17,18)13(14,15)16/h2-3,5-6,8,10H,4,7H2,1H3/t10-/m0/s1
InChIKeySUJNYJLEEDNRFA-JTQLQIEISA-N
MW322.30 g/mol
LogP3.32
Rot. Bonds4

About [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate

[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 156780570) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID156780570
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2C=C(OS(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H13F3O4S/c1-19-11-5-2-9(3-6-11)10-4-7-12(8-10)20-21(17,18)13(14,15)16/h2-3,5-6,8,10H,4,7H2,1H3/t10-/m0/s1
InChIKeySUJNYJLEEDNRFA-JTQLQIEISA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
6-(3-methoxyphenyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91143174
[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate
CID 142915403
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
[(3S)-3-(4-methoxyphenyl)cyclohexen-1-yl]oxy-trimethylsilane
CID 101214644
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[(3R)-3-[(2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473292
[(3R)-3-[(2S)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473334

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate (CID 156780570) is [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate is COc1ccc([C@@H]2C=C(OS(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is SUJNYJLEEDNRFA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-19-11-5-2-9(3-6-11)10-4-7-12(8-10)20-21(17,18)13(14,15)16/h2-3,5-6,8,10H,4,7H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate?
[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 156780570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).