CID 70927123

C6H6FN2O4S- — CID 70927123

IUPAC—
SMILESNS(=O)[O-].O=[N+]([O-])c1cccc(F)c1
InChIInChI=1S/C6H4FNO2.H3NO2S/c7-5-2-1-3-6(4-5)8(9)10;1-4(2)3/h1-4H;1H2,(H,2,3)/p-1
InChIKeyKCIXTUKOSGBONB-UHFFFAOYSA-M
MW221.19 g/mol
LogP0.47
Rot. Bonds1

About CID 70927123

CID 70927123 (PubChem CID 70927123) has the molecular formula C6H6FN2O4S- and a molecular weight of 221.19 g/mol.

Molecular Properties

Compound NameCID 70927123
PubChem CID70927123
Molecular FormulaC6H6FN2O4S-
Molecular Weight221.19 g/mol
Exact Mass221.00
IUPAC Name—
SMILESNS(=O)[O-].O=[N+]([O-])c1cccc(F)c1
InChIInChI=1S/C6H4FNO2.H3NO2S/c7-5-2-1-3-6(4-5)8(9)10;1-4(2)3/h1-4H;1H2,(H,2,3)/p-1
InChIKeyKCIXTUKOSGBONB-UHFFFAOYSA-M
XLogP0.47
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 70927123?
The IUPAC name of CID 70927123 (CID 70927123) is not available.
What is the SMILES notation for CID 70927123?
The canonical SMILES for CID 70927123 is NS(=O)[O-].O=[N+]([O-])c1cccc(F)c1.
What is the InChIKey of CID 70927123?
The InChIKey is KCIXTUKOSGBONB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4FNO2.H3NO2S/c7-5-2-1-3-6(4-5)8(9)10;1-4(2)3/h1-4H;1H2,(H,2,3)/p-1.
What are the key properties of CID 70927123?
CID 70927123 has a molecular weight of 221.19 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70927123 is sourced from PubChem (CID 70927123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).