CID 144700024

C16H13N2O4S+ — CID 144700024

IUPAC—
SMILESO=C(O)c1ccc(N[S+](=O)(O)c2cccc3cccnc23)cc1
InChIInChI=1S/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10H,(H2-,18,19,20,21,22)/p+1
InChIKeyAZAIDURDVMUQFW-UHFFFAOYSA-O
MW329.36 g/mol
LogP3.29
Rot. Bonds4

About CID 144700024

CID 144700024 (PubChem CID 144700024) has the molecular formula C16H13N2O4S+ and a molecular weight of 329.36 g/mol.

Molecular Properties

Compound NameCID 144700024
PubChem CID144700024
Molecular FormulaC16H13N2O4S+
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name—
SMILESO=C(O)c1ccc(N[S+](=O)(O)c2cccc3cccnc23)cc1
InChIInChI=1S/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10H,(H2-,18,19,20,21,22)/p+1
InChIKeyAZAIDURDVMUQFW-UHFFFAOYSA-O
XLogP3.29
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 144700024?
The IUPAC name of CID 144700024 (CID 144700024) is not available.
What is the SMILES notation for CID 144700024?
The canonical SMILES for CID 144700024 is O=C(O)c1ccc(N[S+](=O)(O)c2cccc3cccnc23)cc1.
What is the InChIKey of CID 144700024?
The InChIKey is AZAIDURDVMUQFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10H,(H2-,18,19,20,21,22)/p+1.
What are the key properties of CID 144700024?
CID 144700024 has a molecular weight of 329.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144700024 is sourced from PubChem (CID 144700024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).