methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate

C24H21F2NO6S — CID 90929181

IUPACmethyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
SMILESCOC(=O)CCC(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21F2NO6S/c1-33-23(28)16-15-22(17-5-3-2-4-6-17)34(31,32)21-13-9-19(10-14-21)24(25,26)18-7-11-20(12-8-18)27(29)30/h2-14,22H,15-16H2,1H3
InChIKeyAIJOWCVPPRTPSE-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.20
Rot. Bonds9

About methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate

methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate (PubChem CID 90929181) has the molecular formula C24H21F2NO6S and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
PubChem CID90929181
Molecular FormulaC24H21F2NO6S
Molecular Weight489.50 g/mol
Exact Mass489.11
IUPAC Namemethyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
SMILESCOC(=O)CCC(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21F2NO6S/c1-33-23(28)16-15-22(17-5-3-2-4-6-17)34(31,32)21-13-9-19(10-14-21)24(25,26)18-7-11-20(12-8-18)27(29)30/h2-14,22H,15-16H2,1H3
InChIKeyAIJOWCVPPRTPSE-UHFFFAOYSA-N
XLogP5.20
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-nitrophenyl)butanoate
CID 101534098
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
Methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 142264953
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
CID 135058012
Tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate
CID 23768937
ethyl (1S,6R)-6-(4-nitrophenyl)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)cyclohex-3-ene-1-carboxylate
CID 101675941
[4-[Difluoro-[4-(4-methoxy-4-oxo-2-phenylbutyl)sulfonylphenyl]methyl]phenyl]-methoxy-oxoazanium
CID 162579297
2-(4-Nitrophenyl)sulfonylethyl 3-phenylpropanoate
CID 21583021
2-(4-Methylphenyl)sulfonyl-7-(4-nitrophenyl)heptanoic acid
CID 23047957

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate?
The IUPAC name of methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate (CID 90929181) is methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate?
The canonical SMILES for methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate is COC(=O)CCC(c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate?
The InChIKey is AIJOWCVPPRTPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO6S/c1-33-23(28)16-15-22(17-5-3-2-4-6-17)34(31,32)21-13-9-19(10-14-21)24(25,26)18-7-11-20(12-8-18)27(29)30/h2-14,22H,15-16H2,1H3.
What are the key properties of methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate?
methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate has a molecular weight of 489.50 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate is sourced from PubChem (CID 90929181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).