4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid

C14H11NO4S — CID 1249086

IUPAC4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
SMILESCc1ccccc1Sc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO4S/c1-9-4-2-3-5-12(9)20-13-7-6-10(14(16)17)8-11(13)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyHXAMNVUCVOWPRU-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.75
Rot. Bonds4

About 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid

4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid (PubChem CID 1249086) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
PubChem CID1249086
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
SMILESCc1ccccc1Sc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO4S/c1-9-4-2-3-5-12(9)20-13-7-6-10(14(16)17)8-11(13)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyHXAMNVUCVOWPRU-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

N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318774
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid?
The IUPAC name of 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid (CID 1249086) is 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid is Cc1ccccc1Sc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid?
The InChIKey is HXAMNVUCVOWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-9-4-2-3-5-12(9)20-13-7-6-10(14(16)17)8-11(13)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid?
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic 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 4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 1249086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).