methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate

C22H19NO4S — CID 146165732

IUPACmethyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H19NO4S/c1-27-21(24)22(18-10-6-3-7-11-18,16-17-8-4-2-5-9-17)28-20-14-12-19(13-15-20)23(25)26/h2-15H,16H2,1H3
InChIKeyDDOAQEFEAAWOBH-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.00
Rot. Bonds7

About methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate

methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate (PubChem CID 146165732) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate
PubChem CID146165732
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Namemethyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H19NO4S/c1-27-21(24)22(18-10-6-3-7-11-18,16-17-8-4-2-5-9-17)28-20-14-12-19(13-15-20)23(25)26/h2-15H,16H2,1H3
InChIKeyDDOAQEFEAAWOBH-UHFFFAOYSA-N
XLogP5.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
CID 12756952
Ethyl 2-[2-nitro-5-(pentafluoro-lambda6-sulfanyl)phenyl]-3-phenylpropanoate
CID 53343234
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
Methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate
CID 72551410
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
Methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 134846684
Ethyl 2-(2-methyl-5-nitrophenyl)-2-phenylsulfanylacetate
CID 164680037
2,2-Diphenylethenyl-(3-methoxy-3-oxopropyl)-(4-nitrophenyl)sulfanium
CID 176422797
Methyl 2-(2-fluoro-3-nitro-6-phenylsulfanylphenyl)acetate
CID 10936135

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate?
The IUPAC name of methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate (CID 146165732) is methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate?
The canonical SMILES for methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate is COC(=O)C(Cc1ccccc1)(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate?
The InChIKey is DDOAQEFEAAWOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-27-21(24)22(18-10-6-3-7-11-18,16-17-8-4-2-5-9-17)28-20-14-12-19(13-15-20)23(25)26/h2-15H,16H2,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate?
methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate has a molecular weight of 393.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate is sourced from PubChem (CID 146165732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).