methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate

C23H16FNO6S — CID 172616400

IUPACmethyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H16FNO6S/c1-31-23(26)19-9-12-22(18(14-19)8-5-16-6-10-20(24)11-7-16)32(29,30)15-17-3-2-4-21(13-17)25(27)28/h2-4,6-7,9-14H,15H2,1H3
InChIKeyUREOZSPNEJDPEA-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.89
Rot. Bonds5

About methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate

methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate (PubChem CID 172616400) has the molecular formula C23H16FNO6S and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate
PubChem CID172616400
Molecular FormulaC23H16FNO6S
Molecular Weight453.45 g/mol
Exact Mass453.07
IUPAC Namemethyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H16FNO6S/c1-31-23(26)19-9-12-22(18(14-19)8-5-16-6-10-20(24)11-7-16)32(29,30)15-17-3-2-4-21(13-17)25(27)28/h2-4,6-7,9-14H,15H2,1H3
InChIKeyUREOZSPNEJDPEA-UHFFFAOYSA-N
XLogP3.89
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate (CID 172616400) is methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate?
The InChIKey is UREOZSPNEJDPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO6S/c1-31-23(26)19-9-12-22(18(14-19)8-5-16-6-10-20(24)11-7-16)32(29,30)15-17-3-2-4-21(13-17)25(27)28/h2-4,6-7,9-14H,15H2,1H3.
What are the key properties of methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate?
methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate has a molecular weight of 453.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)ethynyl]-4-[(3-nitrophenyl)methylsulfonyl]benzoate is sourced from PubChem (CID 172616400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).