[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate

C18H14F4O2S — CID 139250749

IUPAC[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O/C(F)=C(\C=C\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H14F4O2S/c1-13-7-10-15(11-8-13)25(23)24-17(19)16(18(20,21)22)12-9-14-5-3-2-4-6-14/h2-12H,1H3/b12-9+,17-16+
InChIKeyQWGHYBWMGBQMLV-ZKOVZKHUSA-N
MW370.37 g/mol
LogP5.49
Rot. Bonds5

About [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate

[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate (PubChem CID 139250749) has the molecular formula C18H14F4O2S and a molecular weight of 370.37 g/mol. Its IUPAC name is [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate
PubChem CID139250749
Molecular FormulaC18H14F4O2S
Molecular Weight370.37 g/mol
Exact Mass370.07
IUPAC Name[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O/C(F)=C(\C=C\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H14F4O2S/c1-13-7-10-15(11-8-13)25(23)24-17(19)16(18(20,21)22)12-9-14-5-3-2-4-6-14/h2-12H,1H3/b12-9+,17-16+
InChIKeyQWGHYBWMGBQMLV-ZKOVZKHUSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
Ethylene glycol ditosylate
CID 228289
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
Toluene-p-sulphonic anhydride
CID 77773
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
Benzenesulfinic acid, 4-methyl-, methyl ester
CID 10285823
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2-Fluoroethyl p-Toluenesulfonate
CID 256019
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanylsulfonyl]benzene
CID 164618488
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate?
The IUPAC name of [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate (CID 139250749) is [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate?
The canonical SMILES for [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)O/C(F)=C(\C=C\c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate?
The InChIKey is QWGHYBWMGBQMLV-ZKOVZKHUSA-N. The full InChI is InChI=1S/C18H14F4O2S/c1-13-7-10-15(11-8-13)25(23)24-17(19)16(18(20,21)22)12-9-14-5-3-2-4-6-14/h2-12H,1H3/b12-9+,17-16+.
What are the key properties of [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate?
[(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate has a molecular weight of 370.37 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-fluoro-4-phenyl-2-(trifluoromethyl)buta-1,3-dienyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 139250749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).