CID 88793655

C6H6BrNNaO2S — CID 88793655

IUPAC—
SMILESO=S(=O)(NBr)c1ccccc1.[Na]
InChIInChI=1S/C6H6BrNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5,8H;
InChIKeyMPJCEFXRUZMMEL-UHFFFAOYSA-N
MW259.08 g/mol
LogP0.89
Rot. Bonds2

About CID 88793655

CID 88793655 (PubChem CID 88793655) has the molecular formula C6H6BrNNaO2S and a molecular weight of 259.08 g/mol.

Molecular Properties

Compound NameCID 88793655
PubChem CID88793655
Molecular FormulaC6H6BrNNaO2S
Molecular Weight259.08 g/mol
Exact Mass257.92
IUPAC Name—
SMILESO=S(=O)(NBr)c1ccccc1.[Na]
InChIInChI=1S/C6H6BrNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5,8H;
InChIKeyMPJCEFXRUZMMEL-UHFFFAOYSA-N
XLogP0.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88793655?
The IUPAC name of CID 88793655 (CID 88793655) is not available.
What is the SMILES notation for CID 88793655?
The canonical SMILES for CID 88793655 is O=S(=O)(NBr)c1ccccc1.[Na].
What is the InChIKey of CID 88793655?
The InChIKey is MPJCEFXRUZMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S.Na/c7-8-11(9,10)6-4-2-1-3-5-6;/h1-5,8H;.
What are the key properties of CID 88793655?
CID 88793655 has a molecular weight of 259.08 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88793655 is sourced from PubChem (CID 88793655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).