CID 159570698

C5H3BrClNNaO3S — CID 159570698

IUPAC—
SMILESO=S(=O)(O)c1cnc(Br)c(Cl)c1.[Na]
InChIInChI=1S/C5H3BrClNO3S.Na/c6-5-4(7)1-3(2-8-5)12(9,10)11;/h1-2H,(H,9,10,11);
InChIKeySFCQMINVURFEQD-UHFFFAOYSA-N
MW295.50 g/mol
LogP1.36
Rot. Bonds1

About CID 159570698

CID 159570698 (PubChem CID 159570698) has the molecular formula C5H3BrClNNaO3S and a molecular weight of 295.50 g/mol.

Molecular Properties

Compound NameCID 159570698
PubChem CID159570698
Molecular FormulaC5H3BrClNNaO3S
Molecular Weight295.50 g/mol
Exact Mass293.86
IUPAC Name—
SMILESO=S(=O)(O)c1cnc(Br)c(Cl)c1.[Na]
InChIInChI=1S/C5H3BrClNO3S.Na/c6-5-4(7)1-3(2-8-5)12(9,10)11;/h1-2H,(H,9,10,11);
InChIKeySFCQMINVURFEQD-UHFFFAOYSA-N
XLogP1.36
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159570698?
The IUPAC name of CID 159570698 (CID 159570698) is not available.
What is the SMILES notation for CID 159570698?
The canonical SMILES for CID 159570698 is O=S(=O)(O)c1cnc(Br)c(Cl)c1.[Na].
What is the InChIKey of CID 159570698?
The InChIKey is SFCQMINVURFEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrClNO3S.Na/c6-5-4(7)1-3(2-8-5)12(9,10)11;/h1-2H,(H,9,10,11);.
What are the key properties of CID 159570698?
CID 159570698 has a molecular weight of 295.50 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159570698 is sourced from PubChem (CID 159570698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).