[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate

C22H12F16O2S — CID 132502044

IUPAC[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C22H12F16O2S/c23-16(24,18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)38)9-10-41-14-7-1-11(2-8-14)15(39)40-13-5-3-12(4-6-13)17(25,26)27/h1-8H,9-10H2
InChIKeyKLRMBFOTKAROBM-UHFFFAOYSA-N
MW644.37 g/mol
LogP9.15
Rot. Bonds10

About [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate

[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate (PubChem CID 132502044) has the molecular formula C22H12F16O2S and a molecular weight of 644.37 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
PubChem CID132502044
Molecular FormulaC22H12F16O2S
Molecular Weight644.37 g/mol
Exact Mass644.03
IUPAC Name[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C22H12F16O2S/c23-16(24,18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)38)9-10-41-14-7-1-11(2-8-14)15(39)40-13-5-3-12(4-6-13)17(25,26)27/h1-8H,9-10H2
InChIKeyKLRMBFOTKAROBM-UHFFFAOYSA-N
XLogP9.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.37
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 177401041
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
CID 10391986
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CID 87666695
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
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CID 101148784
cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
CID 102250826
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
CID 71320861
bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate (CID 132502044) is [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate is O=C(Oc1ccc(C(F)(F)F)cc1)c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
The InChIKey is KLRMBFOTKAROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F16O2S/c23-16(24,18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)38)9-10-41-14-7-1-11(2-8-14)15(39)40-13-5-3-12(4-6-13)17(25,26)27/h1-8H,9-10H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate?
[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate has a molecular weight of 644.37 g/mol, XLogP of 9.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate is sourced from PubChem (CID 132502044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).