[2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate

C14H14ClF3O4S — CID 87879239

IUPAC[2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOc1cc(Cl)ccc1C1=C(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C14H14ClF3O4S/c1-21-13-8-9(15)6-7-11(13)10-4-2-3-5-12(10)22-23(19,20)14(16,17)18/h6-8H,2-5H2,1H3
InChIKeyDCBNRGKDJJILDB-UHFFFAOYSA-N
MW370.78 g/mol
LogP4.50
Rot. Bonds4

About [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate

[2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 87879239) has the molecular formula C14H14ClF3O4S and a molecular weight of 370.78 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID87879239
Molecular FormulaC14H14ClF3O4S
Molecular Weight370.78 g/mol
Exact Mass370.03
IUPAC Name[2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOc1cc(Cl)ccc1C1=C(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C14H14ClF3O4S/c1-21-13-8-9(15)6-7-11(13)10-4-2-3-5-12(10)22-23(19,20)14(16,17)18/h6-8H,2-5H2,1H3
InChIKeyDCBNRGKDJJILDB-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate (CID 87879239) is [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate is COc1cc(Cl)ccc1C1=C(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is DCBNRGKDJJILDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O4S/c1-21-13-8-9(15)6-7-11(13)10-4-2-3-5-12(10)22-23(19,20)14(16,17)18/h6-8H,2-5H2,1H3.
What are the key properties of [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate?
[2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 370.78 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxyphenyl)cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87879239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).