CID 87782180

C7H9N3O3S — CID 87782180

IUPAC—
SMILESCc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=N
InChIInChI=1S/C7H8O3S.HN3/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);1H
InChIKeyIJQPFIQVFIGFFL-UHFFFAOYSA-N
MW215.23 g/mol
LogP2.12
Rot. Bonds1

About CID 87782180

CID 87782180 (PubChem CID 87782180) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol.

Molecular Properties

Compound NameCID 87782180
PubChem CID87782180
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=N
InChIInChI=1S/C7H8O3S.HN3/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);1H
InChIKeyIJQPFIQVFIGFFL-UHFFFAOYSA-N
XLogP2.12
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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 87782180?
The IUPAC name of CID 87782180 (CID 87782180) is not available.
What is the SMILES notation for CID 87782180?
The canonical SMILES for CID 87782180 is Cc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=N.
What is the InChIKey of CID 87782180?
The InChIKey is IJQPFIQVFIGFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.HN3/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);1H.
What are the key properties of CID 87782180?
CID 87782180 has a molecular weight of 215.23 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87782180 is sourced from PubChem (CID 87782180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).