[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate

C23H22F6O6S2 — CID 87583736

IUPAC[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
SMILESC/C=C\c1cc(C(C)(C)c2ccc(OS(=O)(=O)C(F)(F)F)c(/C=C\C)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H22F6O6S2/c1-5-7-15-13-17(9-11-19(15)34-36(30,31)22(24,25)26)21(3,4)18-10-12-20(16(14-18)8-6-2)35-37(32,33)23(27,28)29/h5-14H,1-4H3/b7-5-,8-6-
InChIKeyGYMHVKIEUGTCBJ-SFECMWDFSA-N
MW572.55 g/mol
LogP6.54
Rot. Bonds8

About [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate

[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 87583736) has the molecular formula C23H22F6O6S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID87583736
Molecular FormulaC23H22F6O6S2
Molecular Weight572.55 g/mol
Exact Mass572.08
IUPAC Name[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
SMILESC/C=C\c1cc(C(C)(C)c2ccc(OS(=O)(=O)C(F)(F)F)c(/C=C\C)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H22F6O6S2/c1-5-7-15-13-17(9-11-19(15)34-36(30,31)22(24,25)26)21(3,4)18-10-12-20(16(14-18)8-6-2)35-37(32,33)23(27,28)29/h5-14H,1-4H3/b7-5-,8-6-
InChIKeyGYMHVKIEUGTCBJ-SFECMWDFSA-N
XLogP6.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate
CID 173212237
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
1-chloro-4-[2-(4-chloro-3-prop-1-enylphenyl)propan-2-yl]-2-prop-1-enylbenzene
CID 68850657
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-3-[(Z)-prop-1-enyl]phenyl]propan-2-yl]-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 70493580
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
CID 154068655
methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 154012809
[2-ethenyl-4-(2-phenylpropan-2-yl)phenoxy]-ethyl-dimethyl-λ4-sulfane
CID 123724258
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate (CID 87583736) is [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate is C/C=C\c1cc(C(C)(C)c2ccc(OS(=O)(=O)C(F)(F)F)c(/C=C\C)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is GYMHVKIEUGTCBJ-SFECMWDFSA-N. The full InChI is InChI=1S/C23H22F6O6S2/c1-5-7-15-13-17(9-11-19(15)34-36(30,31)22(24,25)26)21(3,4)18-10-12-20(16(14-18)8-6-2)35-37(32,33)23(27,28)29/h5-14H,1-4H3/b7-5-,8-6-.
What are the key properties of [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 572.55 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87583736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).