2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid

C20H14N2O5S — CID 2797589

IUPAC2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESNc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25)
InChIKeyUBMAWPQLLCCKAM-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.26
Rot. Bonds6

About 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid

2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 2797589) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID2797589
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESNc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25)
InChIKeyUBMAWPQLLCCKAM-UHFFFAOYSA-N
XLogP4.26
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 2797589) is 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The InChIKey is UBMAWPQLLCCKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25).
What are the key properties of 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 394.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 2797589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).