CID 175222790

C13H16AlN2O3S — CID 175222790

IUPAC—
SMILESCc1ccccc1.Nc1ccc(S(=O)(=O)O)c(N)c1.[Al]
InChIInChI=1S/C7H8.C6H8N2O3S.Al/c1-7-5-3-2-4-6-7;7-4-1-2-6(5(8)3-4)12(9,10)11;/h2-6H,1H3;1-3H,7-8H2,(H,9,10,11);
InChIKeyVGOAIQBJZMMYMH-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.71
Rot. Bonds1

About CID 175222790

CID 175222790 (PubChem CID 175222790) has the molecular formula C13H16AlN2O3S and a molecular weight of 307.33 g/mol.

Molecular Properties

Compound NameCID 175222790
PubChem CID175222790
Molecular FormulaC13H16AlN2O3S
Molecular Weight307.33 g/mol
Exact Mass307.07
IUPAC Name—
SMILESCc1ccccc1.Nc1ccc(S(=O)(=O)O)c(N)c1.[Al]
InChIInChI=1S/C7H8.C6H8N2O3S.Al/c1-7-5-3-2-4-6-7;7-4-1-2-6(5(8)3-4)12(9,10)11;/h2-6H,1H3;1-3H,7-8H2,(H,9,10,11);
InChIKeyVGOAIQBJZMMYMH-UHFFFAOYSA-N
XLogP1.71
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175222790?
The IUPAC name of CID 175222790 (CID 175222790) is not available.
What is the SMILES notation for CID 175222790?
The canonical SMILES for CID 175222790 is Cc1ccccc1.Nc1ccc(S(=O)(=O)O)c(N)c1.[Al].
What is the InChIKey of CID 175222790?
The InChIKey is VGOAIQBJZMMYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H8N2O3S.Al/c1-7-5-3-2-4-6-7;7-4-1-2-6(5(8)3-4)12(9,10)11;/h2-6H,1H3;1-3H,7-8H2,(H,9,10,11);.
What are the key properties of CID 175222790?
CID 175222790 has a molecular weight of 307.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175222790 is sourced from PubChem (CID 175222790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).