1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate

C20H18ClF3O4S — CID 91208471

IUPAC1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)=C1CC[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3O4S/c1-13(28-29(25,26)20(22,23)24)17-11-12-18(14-5-3-2-4-6-14)27-19(17)15-7-9-16(21)10-8-15/h2-10,18-19H,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyBXBMVNXOBSZVLM-OALUTQOASA-N
MW446.87 g/mol
LogP6.07
Rot. Bonds4

About 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate

1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate (PubChem CID 91208471) has the molecular formula C20H18ClF3O4S and a molecular weight of 446.87 g/mol. Its IUPAC name is 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate
PubChem CID91208471
Molecular FormulaC20H18ClF3O4S
Molecular Weight446.87 g/mol
Exact Mass446.06
IUPAC Name1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)=C1CC[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3O4S/c1-13(28-29(25,26)20(22,23)24)17-11-12-18(14-5-3-2-4-6-14)27-19(17)15-7-9-16(21)10-8-15/h2-10,18-19H,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyBXBMVNXOBSZVLM-OALUTQOASA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.87
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
The IUPAC name of 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate (CID 91208471) is 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)=C1CC[C@@H](c2ccccc2)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
The InChIKey is BXBMVNXOBSZVLM-OALUTQOASA-N. The full InChI is InChI=1S/C20H18ClF3O4S/c1-13(28-29(25,26)20(22,23)24)17-11-12-18(14-5-3-2-4-6-14)27-19(17)15-7-9-16(21)10-8-15/h2-10,18-19H,11-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate has a molecular weight of 446.87 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 91208471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).