[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate

C16H12F4O2S — CID 139250740

IUPAC[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O/C(F)=C(\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H12F4O2S/c1-11-7-9-13(10-8-11)23(21)22-15(17)14(16(18,19)20)12-5-3-2-4-6-12/h2-10H,1H3/b15-14+
InChIKeyFDRLKRPCXZLWFY-CCEZHUSRSA-N
MW344.33 g/mol
LogP4.93
Rot. Bonds4

About [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate

[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate (PubChem CID 139250740) has the molecular formula C16H12F4O2S and a molecular weight of 344.33 g/mol. Its IUPAC name is [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate
PubChem CID139250740
Molecular FormulaC16H12F4O2S
Molecular Weight344.33 g/mol
Exact Mass344.05
IUPAC Name[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O/C(F)=C(\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H12F4O2S/c1-11-7-9-13(10-8-11)23(21)22-15(17)14(16(18,19)20)12-5-3-2-4-6-12/h2-10H,1H3/b15-14+
InChIKeyFDRLKRPCXZLWFY-CCEZHUSRSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
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
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932
2,2,3,3,4,4,4-Heptafluorobutyl 4-methylbenzene-1-sulfonate
CID 2063399
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
CID 86642966
3-Fluoroprop-1-yl toluene-4-sulphonate
CID 6366774
2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate
CID 10977366

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate?
The IUPAC name of [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate (CID 139250740) is [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate?
The canonical SMILES for [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)O/C(F)=C(\c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate?
The InChIKey is FDRLKRPCXZLWFY-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H12F4O2S/c1-11-7-9-13(10-8-11)23(21)22-15(17)14(16(18,19)20)12-5-3-2-4-6-12/h2-10H,1H3/b15-14+.
What are the key properties of [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate?
[(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate has a molecular weight of 344.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,3,3,3-tetrafluoro-2-phenylprop-1-enyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 139250740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).