[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate

C8H8F6O3S — CID 129382610

IUPAC[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC[C@@H](C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H8F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h3,5H,1-2,4H2/t5-/m1/s1
InChIKeyXVRIZNBATJKPER-RXMQYKEDSA-N
MW298.20 g/mol
LogP3.10
Rot. Bonds2

About [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate

[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 129382610) has the molecular formula C8H8F6O3S and a molecular weight of 298.20 g/mol. Its IUPAC name is [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID129382610
Molecular FormulaC8H8F6O3S
Molecular Weight298.20 g/mol
Exact Mass298.01
IUPAC Name[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC[C@@H](C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H8F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h3,5H,1-2,4H2/t5-/m1/s1
InChIKeyXVRIZNBATJKPER-RXMQYKEDSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate (CID 129382610) is [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CC[C@@H](C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is XVRIZNBATJKPER-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H8F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h3,5H,1-2,4H2/t5-/m1/s1.
What are the key properties of [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
[(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 298.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(trifluoromethyl)cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129382610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).