[5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate

C20H19F5O4S — CID 163297783

IUPAC[5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F5O4S/c1-14-4-6-15(7-5-14)18(26)29-13-3-2-12-19(21,22)30(27,28)17-10-8-16(9-11-17)20(23,24)25/h4-11H,2-3,12-13H2,1H3
InChIKeyCJHMWEXTONAKAQ-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.41
Rot. Bonds8

About [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate

[5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate (PubChem CID 163297783) has the molecular formula C20H19F5O4S and a molecular weight of 450.43 g/mol. Its IUPAC name is [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate
PubChem CID163297783
Molecular FormulaC20H19F5O4S
Molecular Weight450.43 g/mol
Exact Mass450.09
IUPAC Name[5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F5O4S/c1-14-4-6-15(7-5-14)18(26)29-13-3-2-12-19(21,22)30(27,28)17-10-8-16(9-11-17)20(23,24)25/h4-11H,2-3,12-13H2,1H3
InChIKeyCJHMWEXTONAKAQ-UHFFFAOYSA-N
XLogP5.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

MF-tricyclic
CID 127923
1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
2,3,4,5,6-Pentafluoro-benzoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10834502
2,3,4,5,6-Pentafluoro-benzoic acid 4-sulfamoyl-benzyl ester
CID 11794202
3-(4-Fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-5-(2,2,2-trifluoroethoxy)-5-methyl-2,5-dihydrofuran-2-one
CID 44272279
(2E)-(4-benzoyloxy)but-2-enyl-4-(aminosulfonyl)benzoate
CID 44405764

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate?
The IUPAC name of [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate (CID 163297783) is [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate.
What is the SMILES notation for [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate?
The canonical SMILES for [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate is Cc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate?
The InChIKey is CJHMWEXTONAKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5O4S/c1-14-4-6-15(7-5-14)18(26)29-13-3-2-12-19(21,22)30(27,28)17-10-8-16(9-11-17)20(23,24)25/h4-11H,2-3,12-13H2,1H3.
What are the key properties of [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate?
[5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate has a molecular weight of 450.43 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonylpentyl] 4-methylbenzoate is sourced from PubChem (CID 163297783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).