4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid

C15H13NO4S — CID 63539035

IUPAC4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
SMILESCc1ccc(Sc2cc(C(=O)O)cc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H13NO4S/c1-9-3-5-12(6-4-9)21-14-8-11(15(17)18)7-13(10(14)2)16(19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyNTYDTHAHEYGDJJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP4.06
Rot. Bonds4

About 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid

4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid (PubChem CID 63539035) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
PubChem CID63539035
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
SMILESCc1ccc(Sc2cc(C(=O)O)cc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H13NO4S/c1-9-3-5-12(6-4-9)21-14-8-11(15(17)18)7-13(10(14)2)16(19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyNTYDTHAHEYGDJJ-UHFFFAOYSA-N
XLogP4.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid
CID 3399098
4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
CID 107747242
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid (CID 63539035) is 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid is Cc1ccc(Sc2cc(C(=O)O)cc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid?
The InChIKey is NTYDTHAHEYGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-9-3-5-12(6-4-9)21-14-8-11(15(17)18)7-13(10(14)2)16(19)20/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid?
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 63539035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).