2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid

C15H12N2O5S — CID 2807540

IUPAC2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=NO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5S/c18-15(19)12-3-1-2-4-14(12)23-9-13(16-20)10-5-7-11(8-6-10)17(21)22/h1-8,20H,9H2,(H,18,19)
InChIKeyAGTBVLFTNFMDTG-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.26
Rot. Bonds6

About 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid

2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid (PubChem CID 2807540) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
PubChem CID2807540
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=NO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5S/c18-15(19)12-3-1-2-4-14(12)23-9-13(16-20)10-5-7-11(8-6-10)17(21)22/h1-8,20H,9H2,(H,18,19)
InChIKeyAGTBVLFTNFMDTG-UHFFFAOYSA-N
XLogP3.26
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
N-[2-(4-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 71393953
N-[2-diphenylphosphanyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 150181858
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
(2-hydroxyimino-2-phenylethyl) 2-[(4-nitrobenzoyl)amino]benzoate
CID 71950567
(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
CID 10014947
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
N-[2-ethylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 131849820
(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 102550829
2-aminobenzoic acid;4-nitrobenzoyl chloride
CID 174961509

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid (CID 2807540) is 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=NO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
The InChIKey is AGTBVLFTNFMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-15(19)12-3-1-2-4-14(12)23-9-13(16-20)10-5-7-11(8-6-10)17(21)22/h1-8,20H,9H2,(H,18,19).
What are the key properties of 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid?
2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid has a molecular weight of 332.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2807540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).