methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate

C15H13NO4S — CID 14076015

IUPACmethyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C15H13NO4S/c1-20-15(17)10-11-9-12(16(18)19)7-8-14(11)21-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyAWGFYWYIXQMDBI-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate

methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate (PubChem CID 14076015) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate
PubChem CID14076015
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C15H13NO4S/c1-20-15(17)10-11-9-12(16(18)19)7-8-14(11)21-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyAWGFYWYIXQMDBI-UHFFFAOYSA-N
XLogP3.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.46
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-(3-nitrophenyl)acetate
CID 526967
Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
CID 12756952
Ethyl 2-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylpropanoate
CID 13914631
(3-Methylsulfanyl-5-trifluoromethyl-phenyl)-(4-nitro-2-trifluoromethyl-phenylsulfanyl)-acetic acid methyl ester
CID 59713021
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 160730248
Methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate
CID 164549929
Methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 727256
3-Nitrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 85523020
3-(5-Nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid
CID 134869387
3-[2-(4-Methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid
CID 134869388
methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate
CID 135030512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate (CID 14076015) is methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1.
What is the InChIKey of methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate?
The InChIKey is AWGFYWYIXQMDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-15(17)10-11-9-12(16(18)19)7-8-14(11)21-13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate?
methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate has a molecular weight of 303.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-nitro-2-phenylsulfanylphenyl)acetate is sourced from PubChem (CID 14076015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).