CID 21297480

C12H12NO2S- — CID 21297480

IUPAC—
SMILESNS(=O)[O-].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.H3NO2S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h1-10H;1H2,(H,2,3)/p-1
InChIKeyYJTIWKKUFHBVAP-UHFFFAOYSA-M
MW234.30 g/mol
LogP2.09
Rot. Bonds1

About CID 21297480

CID 21297480 (PubChem CID 21297480) has the molecular formula C12H12NO2S- and a molecular weight of 234.30 g/mol.

Molecular Properties

Compound NameCID 21297480
PubChem CID21297480
Molecular FormulaC12H12NO2S-
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name—
SMILESNS(=O)[O-].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.H3NO2S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h1-10H;1H2,(H,2,3)/p-1
InChIKeyYJTIWKKUFHBVAP-UHFFFAOYSA-M
XLogP2.09
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21297480?
The IUPAC name of CID 21297480 (CID 21297480) is not available.
What is the SMILES notation for CID 21297480?
The canonical SMILES for CID 21297480 is NS(=O)[O-].c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 21297480?
The InChIKey is YJTIWKKUFHBVAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10.H3NO2S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(2)3/h1-10H;1H2,(H,2,3)/p-1.
What are the key properties of CID 21297480?
CID 21297480 has a molecular weight of 234.30 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21297480 is sourced from PubChem (CID 21297480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).