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

C22H17NO5S — CID 45318659

IUPAC2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESCc1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H17NO5S/c1-13-7-9-19(14(2)11-13)29-20-10-8-15(12-18(20)23(27)28)21(24)16-5-3-4-6-17(16)22(25)26/h3-12H,1-2H3,(H,25,26)
InChIKeyVJOICZQUGWAWAE-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.29
Rot. Bonds6

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

2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 45318659) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID45318659
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESCc1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H17NO5S/c1-13-7-9-19(14(2)11-13)29-20-10-8-15(12-18(20)23(27)28)21(24)16-5-3-4-6-17(16)22(25)26/h3-12H,1-2H3,(H,25,26)
InChIKeyVJOICZQUGWAWAE-UHFFFAOYSA-N
XLogP5.29
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.29
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-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 45318659) is 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is Cc1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The InChIKey is VJOICZQUGWAWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-13-7-9-19(14(2)11-13)29-20-10-8-15(12-18(20)23(27)28)21(24)16-5-3-4-6-17(16)22(25)26/h3-12H,1-2H3,(H,25,26).
What are the key properties of 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 45318659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).