2-nitroso-5-sulfanylbenzoic acid

C7H5NO3S — CID 87490607

IUPAC2-nitroso-5-sulfanylbenzoic acid
SMILESO=Nc1ccc(S)cc1C(=O)O
InChIInChI=1S/C7H5NO3S/c9-7(10)5-3-4(12)1-2-6(5)8-11/h1-3,12H,(H,9,10)
InChIKeyLESDOMRCKKCMIR-UHFFFAOYSA-N
MW183.19 g/mol
LogP2.07
Rot. Bonds2

About 2-nitroso-5-sulfanylbenzoic acid

2-nitroso-5-sulfanylbenzoic acid (PubChem CID 87490607) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 2-nitroso-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-nitroso-5-sulfanylbenzoic acid
PubChem CID87490607
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name2-nitroso-5-sulfanylbenzoic acid
SMILESO=Nc1ccc(S)cc1C(=O)O
InChIInChI=1S/C7H5NO3S/c9-7(10)5-3-4(12)1-2-6(5)8-11/h1-3,12H,(H,9,10)
InChIKeyLESDOMRCKKCMIR-UHFFFAOYSA-N
XLogP2.07
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitroso-5-sulfanylbenzoic acid?
The IUPAC name of 2-nitroso-5-sulfanylbenzoic acid (CID 87490607) is 2-nitroso-5-sulfanylbenzoic acid.
What is the SMILES notation for 2-nitroso-5-sulfanylbenzoic acid?
The canonical SMILES for 2-nitroso-5-sulfanylbenzoic acid is O=Nc1ccc(S)cc1C(=O)O.
What is the InChIKey of 2-nitroso-5-sulfanylbenzoic acid?
The InChIKey is LESDOMRCKKCMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-7(10)5-3-4(12)1-2-6(5)8-11/h1-3,12H,(H,9,10).
What are the key properties of 2-nitroso-5-sulfanylbenzoic acid?
2-nitroso-5-sulfanylbenzoic acid has a molecular weight of 183.19 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-5-sulfanylbenzoic acid is sourced from PubChem (CID 87490607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).