(1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate

C9H10FNOS — CID 11835503

IUPAC(1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate
SMILESC[S+](C)/N=C(\[O-])c1cccc(F)c1
InChIInChI=1S/C9H10FNOS/c1-13(2)11-9(12)7-4-3-5-8(10)6-7/h3-6H,1-2H3
InChIKeySSMRHXYDSFJDQB-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.73
Rot. Bonds2

About (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate

(1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate (PubChem CID 11835503) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate
PubChem CID11835503
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name(1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate
SMILESC[S+](C)/N=C(\[O-])c1cccc(F)c1
InChIInChI=1S/C9H10FNOS/c1-13(2)11-9(12)7-4-3-5-8(10)6-7/h3-6H,1-2H3
InChIKeySSMRHXYDSFJDQB-UHFFFAOYSA-N
XLogP0.73
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate?
The IUPAC name of (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate (CID 11835503) is (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate.
What is the SMILES notation for (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate?
The canonical SMILES for (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate is C[S+](C)/N=C(\[O-])c1cccc(F)c1.
What is the InChIKey of (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate?
The InChIKey is SSMRHXYDSFJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c1-13(2)11-9(12)7-4-3-5-8(10)6-7/h3-6H,1-2H3.
What are the key properties of (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate?
(1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate has a molecular weight of 199.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-dimethylsulfonio-3-fluorobenzenecarboximidate is sourced from PubChem (CID 11835503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).