2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid

C20H13NO5S — CID 2797588

IUPAC2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13NO5S/c22-19(15-8-4-5-9-16(15)20(23)24)13-10-11-18(17(12-13)21(25)26)27-14-6-2-1-3-7-14/h1-12H,(H,23,24)
InChIKeyDTEROUBEWKRJFQ-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.68
Rot. Bonds6

About 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid

2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid (PubChem CID 2797588) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid
PubChem CID2797588
Molecular FormulaC20H13NO5S
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Name2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13NO5S/c22-19(15-8-4-5-9-16(15)20(23)24)13-10-11-18(17(12-13)21(25)26)27-14-6-2-1-3-7-14/h1-12H,(H,23,24)
InChIKeyDTEROUBEWKRJFQ-UHFFFAOYSA-N
XLogP4.68
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid?
The IUPAC name of 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid (CID 2797588) is 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid.
What is the SMILES notation for 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid?
The canonical SMILES for 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid?
The InChIKey is DTEROUBEWKRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5S/c22-19(15-8-4-5-9-16(15)20(23)24)13-10-11-18(17(12-13)21(25)26)27-14-6-2-1-3-7-14/h1-12H,(H,23,24).
What are the key properties of 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid?
2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid has a molecular weight of 379.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-phenylsulfanylbenzoyl)benzoic acid is sourced from PubChem (CID 2797588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).