4-methylsulfanyl-3-nitrobenzoic acid

C8H7NO4S — CID 542531

IUPAC4-methylsulfanyl-3-nitrobenzoic acid
SMILESCSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyBPZVSOOQLVSCDF-UHFFFAOYSA-N
MW213.21 g/mol
LogP2.01
Rot. Bonds3

About 4-methylsulfanyl-3-nitrobenzoic acid

4-methylsulfanyl-3-nitrobenzoic acid (PubChem CID 542531) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitrobenzoic acid
PubChem CID542531
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name4-methylsulfanyl-3-nitrobenzoic acid
SMILESCSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyBPZVSOOQLVSCDF-UHFFFAOYSA-N
XLogP2.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitrobenzoic acid?
The IUPAC name of 4-methylsulfanyl-3-nitrobenzoic acid (CID 542531) is 4-methylsulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-methylsulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 4-methylsulfanyl-3-nitrobenzoic acid is CSc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitrobenzoic acid?
The InChIKey is BPZVSOOQLVSCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 4-methylsulfanyl-3-nitrobenzoic acid?
4-methylsulfanyl-3-nitrobenzoic acid has a molecular weight of 213.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 542531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).