[5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate

C20H22F2O4S — CID 163297675

IUPAC[5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22F2O4S/c1-15-5-9-17(10-6-15)19(23)26-14-4-3-13-20(21,22)27(24,25)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyNJJWGWIXFDLWHO-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.70
Rot. Bonds8

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

[5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate (PubChem CID 163297675) has the molecular formula C20H22F2O4S and a molecular weight of 396.46 g/mol. Its IUPAC name is [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate
PubChem CID163297675
Molecular FormulaC20H22F2O4S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Name[5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22F2O4S/c1-15-5-9-17(10-6-15)19(23)26-14-4-3-13-20(21,22)27(24,25)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyNJJWGWIXFDLWHO-UHFFFAOYSA-N
XLogP4.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.70
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

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CID 5090
MF-tricyclic
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1,3-Diarylprop-2-yn-1-one, 13p
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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
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
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 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

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate?
The IUPAC name of [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate (CID 163297675) is [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate.
What is the SMILES notation for [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate?
The canonical SMILES for [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate is Cc1ccc(C(=O)OCCCCC(F)(F)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate?
The InChIKey is NJJWGWIXFDLWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O4S/c1-15-5-9-17(10-6-15)19(23)26-14-4-3-13-20(21,22)27(24,25)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate?
[5,5-difluoro-5-(4-methylphenyl)sulfonylpentyl] 4-methylbenzoate has a molecular weight of 396.46 g/mol, XLogP of 4.70, 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-methylphenyl)sulfonylpentyl] 4-methylbenzoate is sourced from PubChem (CID 163297675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).