CID 151666583

C8H5N4O4S- — CID 151666583

IUPAC—
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)c1[c-]nn[nH]1
InChIInChI=1S/C8H5N4O4S/c13-12(14)6-3-1-2-4-7(6)17(15,16)8-5-9-11-10-8/h1-4H,(H,9,10,11)/q-1
InChIKeyQXQSEVOREPYIAF-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.35
Rot. Bonds3

About CID 151666583

CID 151666583 (PubChem CID 151666583) has the molecular formula C8H5N4O4S- and a molecular weight of 253.22 g/mol.

Molecular Properties

Compound NameCID 151666583
PubChem CID151666583
Molecular FormulaC8H5N4O4S-
Molecular Weight253.22 g/mol
Exact Mass253.00
IUPAC Name—
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)c1[c-]nn[nH]1
InChIInChI=1S/C8H5N4O4S/c13-12(14)6-3-1-2-4-7(6)17(15,16)8-5-9-11-10-8/h1-4H,(H,9,10,11)/q-1
InChIKeyQXQSEVOREPYIAF-UHFFFAOYSA-N
XLogP0.35
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
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N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of CID 151666583?
The IUPAC name of CID 151666583 (CID 151666583) is not available.
What is the SMILES notation for CID 151666583?
The canonical SMILES for CID 151666583 is O=[N+]([O-])c1ccccc1S(=O)(=O)c1[c-]nn[nH]1.
What is the InChIKey of CID 151666583?
The InChIKey is QXQSEVOREPYIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N4O4S/c13-12(14)6-3-1-2-4-7(6)17(15,16)8-5-9-11-10-8/h1-4H,(H,9,10,11)/q-1.
What are the key properties of CID 151666583?
CID 151666583 has a molecular weight of 253.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 151666583 is sourced from PubChem (CID 151666583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).