CID 86209983

C9H12NO3S+ — CID 86209983

IUPAC—
SMILESC[S+](C)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO3S/c1-14(2,13)7-8-3-5-9(6-4-8)10(11)12/h3-6H,7H2,1-2H3/q+1
InChIKeyOQMVEIPGSPHZHK-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.85
Rot. Bonds3

About CID 86209983

CID 86209983 (PubChem CID 86209983) has the molecular formula C9H12NO3S+ and a molecular weight of 214.27 g/mol.

Molecular Properties

Compound NameCID 86209983
PubChem CID86209983
Molecular FormulaC9H12NO3S+
Molecular Weight214.27 g/mol
Exact Mass214.05
IUPAC Name—
SMILESC[S+](C)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO3S/c1-14(2,13)7-8-3-5-9(6-4-8)10(11)12/h3-6H,7H2,1-2H3/q+1
InChIKeyOQMVEIPGSPHZHK-UHFFFAOYSA-N
XLogP1.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67655342
1-ethyl-4-nitrobenzene;tungsten
CID 58858101
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
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1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
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dideuterio-(4-nitrophenyl)methanol
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Frequently Asked Questions

What is the IUPAC name of CID 86209983?
The IUPAC name of CID 86209983 (CID 86209983) is not available.
What is the SMILES notation for CID 86209983?
The canonical SMILES for CID 86209983 is C[S+](C)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 86209983?
The InChIKey is OQMVEIPGSPHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3S/c1-14(2,13)7-8-3-5-9(6-4-8)10(11)12/h3-6H,7H2,1-2H3/q+1.
What are the key properties of CID 86209983?
CID 86209983 has a molecular weight of 214.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86209983 is sourced from PubChem (CID 86209983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).