2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid

C14H11NO4S — CID 46867676

IUPAC2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
SMILESCc1ccc([N+](=O)[O-])cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4S/c1-9-6-7-10(15(18)19)8-13(9)20-12-5-3-2-4-11(12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyIRGXBNISDGEGQS-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.75
Rot. Bonds4

About 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid

2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid (PubChem CID 46867676) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
PubChem CID46867676
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
SMILESCc1ccc([N+](=O)[O-])cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4S/c1-9-6-7-10(15(18)19)8-13(9)20-12-5-3-2-4-11(12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyIRGXBNISDGEGQS-UHFFFAOYSA-N
XLogP3.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.75
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

2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
CID 58869364
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid (CID 46867676) is 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid is Cc1ccc([N+](=O)[O-])cc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is IRGXBNISDGEGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-9-6-7-10(15(18)19)8-13(9)20-12-5-3-2-4-11(12)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid?
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 46867676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).