methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate

C20H23FO4S — CID 154714012

IUPACmethyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate
SMILESCOC(=O)c1ccc(C(F)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23FO4S/c1-20(2,3)16-9-11-17(12-10-16)26(23,24)13-18(21)14-5-7-15(8-6-14)19(22)25-4/h5-12,18H,13H2,1-4H3
InChIKeyISNFYWVWLYLATE-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate

methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate (PubChem CID 154714012) has the molecular formula C20H23FO4S and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate
PubChem CID154714012
Molecular FormulaC20H23FO4S
Molecular Weight378.47 g/mol
Exact Mass378.13
IUPAC Namemethyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate
SMILESCOC(=O)c1ccc(C(F)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23FO4S/c1-20(2,3)16-9-11-17(12-10-16)26(23,24)13-18(21)14-5-7-15(8-6-14)19(22)25-4/h5-12,18H,13H2,1-4H3
InChIKeyISNFYWVWLYLATE-UHFFFAOYSA-N
XLogP4.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776662
Methyl 4'-sulfamoyl[1,1'-biphenyl]-4-carboxylate
CID 122194771
Tert-butyl 4-(4-sulfamoylphenyl)benzoate
CID 122194772
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
4-[(E)-2-(4,4-Dimethyl-thiochroman-6-yl)-propenyl]-benzoic acid methyl ester
CID 10545954
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
3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
CID 56680050
Methyl 4-[[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate
CID 122194780
Ethyl 3-[(4-sulfamoylphenyl)methylsulfanylmethyl]benzoate
CID 145985352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate?
The IUPAC name of methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate (CID 154714012) is methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate is COC(=O)c1ccc(C(F)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate?
The InChIKey is ISNFYWVWLYLATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4S/c1-20(2,3)16-9-11-17(12-10-16)26(23,24)13-18(21)14-5-7-15(8-6-14)19(22)25-4/h5-12,18H,13H2,1-4H3.
What are the key properties of methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate?
methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate is sourced from PubChem (CID 154714012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).