2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid

C21H14N2O7S — CID 151038853

IUPAC2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESCc1cccc([N+](=O)[O-])c1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O7S/c1-12-5-4-8-16(22(27)28)20(12)31-18-10-9-13(11-17(18)23(29)30)19(24)14-6-2-3-7-15(14)21(25)26/h2-11H,1H3,(H,25,26)
InChIKeyMBQLYAAUSXBJOM-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.89
Rot. Bonds7

About 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid

2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 151038853) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID151038853
Molecular FormulaC21H14N2O7S
Molecular Weight438.42 g/mol
Exact Mass438.05
IUPAC Name2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESCc1cccc([N+](=O)[O-])c1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O7S/c1-12-5-4-8-16(22(27)28)20(12)31-18-10-9-13(11-17(18)23(29)30)19(24)14-6-2-3-7-15(14)21(25)26/h2-11H,1H3,(H,25,26)
InChIKeyMBQLYAAUSXBJOM-UHFFFAOYSA-N
XLogP4.89
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 151038853) is 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is Cc1cccc([N+](=O)[O-])c1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The InChIKey is MBQLYAAUSXBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7S/c1-12-5-4-8-16(22(27)28)20(12)31-18-10-9-13(11-17(18)23(29)30)19(24)14-6-2-3-7-15(14)21(25)26/h2-11H,1H3,(H,25,26).
What are the key properties of 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-6-nitrophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 151038853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).