CID 130237859

C16H12NO2S- — CID 130237859

IUPAC—
SMILESNS(=O)[O-].c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.H3NO2S/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-4(2)3/h1-10H;1H2,(H,2,3)/p-1
InChIKeyLQSKGIGMEFEYEX-UHFFFAOYSA-M
MW282.34 g/mol
LogP3.32
Rot. Bonds

About CID 130237859

CID 130237859 (PubChem CID 130237859) has the molecular formula C16H12NO2S- and a molecular weight of 282.34 g/mol.

Molecular Properties

Compound NameCID 130237859
PubChem CID130237859
Molecular FormulaC16H12NO2S-
Molecular Weight282.34 g/mol
Exact Mass282.06
IUPAC Name—
SMILESNS(=O)[O-].c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.H3NO2S/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-4(2)3/h1-10H;1H2,(H,2,3)/p-1
InChIKeyLQSKGIGMEFEYEX-UHFFFAOYSA-M
XLogP3.32
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 130237859?
The IUPAC name of CID 130237859 (CID 130237859) is not available.
What is the SMILES notation for CID 130237859?
The canonical SMILES for CID 130237859 is NS(=O)[O-].c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of CID 130237859?
The InChIKey is LQSKGIGMEFEYEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10.H3NO2S/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-4(2)3/h1-10H;1H2,(H,2,3)/p-1.
What are the key properties of CID 130237859?
CID 130237859 has a molecular weight of 282.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 130237859 is sourced from PubChem (CID 130237859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).