3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid

C15H11NO5S — CID 134869387

IUPAC3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C15H11NO5S/c17-13(15(18)19)9-10-8-11(16(20)21)6-7-14(10)22-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19)
InChIKeyOJWPCZDTSFJWEE-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.94
Rot. Bonds6

About 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid

3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid (PubChem CID 134869387) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid
PubChem CID134869387
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C15H11NO5S/c17-13(15(18)19)9-10-8-11(16(20)21)6-7-14(10)22-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19)
InChIKeyOJWPCZDTSFJWEE-UHFFFAOYSA-N
XLogP2.94
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 238950
2-[2-(3-Nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
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[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
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3-Nitrobenzo[b][1]benzothiepine-6-carboxylic acid
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2-(Carboxymethylthio)-5-nitro-benzophenon
CID 129646908
3-[2-(4-Methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid
CID 134869388
3-(4-Nitrophenyl)-3-phenylsulfanylpropanoic acid
CID 134998831
Methyl 2-(2-fluoro-3-nitro-6-phenylsulfanylphenyl)acetate
CID 10936135
2-[4-(2-Fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 64927192
2-[4-(4-Nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid
CID 91879161
2-[4-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91879162

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid (CID 134869387) is 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1.
What is the InChIKey of 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid?
The InChIKey is OJWPCZDTSFJWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-13(15(18)19)9-10-8-11(16(20)21)6-7-14(10)22-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19).
What are the key properties of 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid?
3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid has a molecular weight of 317.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 134869387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).