(4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite

C10H12FNO3S — CID 174599370

IUPAC(4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite
SMILESC=Cc1cc(F)c(N(C)OS(=O)O)cc1C
InChIInChI=1S/C10H12FNO3S/c1-4-8-6-9(11)10(5-7(8)2)12(3)15-16(13)14/h4-6H,1H2,2-3H3,(H,13,14)
InChIKeyUFXQNLDXXUPNCD-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.28
Rot. Bonds4

About (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite

(4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite (PubChem CID 174599370) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite.

Molecular Properties

Compound Name(4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite
PubChem CID174599370
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name(4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite
SMILESC=Cc1cc(F)c(N(C)OS(=O)O)cc1C
InChIInChI=1S/C10H12FNO3S/c1-4-8-6-9(11)10(5-7(8)2)12(3)15-16(13)14/h4-6H,1H2,2-3H3,(H,13,14)
InChIKeyUFXQNLDXXUPNCD-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite?
The IUPAC name of (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite (CID 174599370) is (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite.
What is the SMILES notation for (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite?
The canonical SMILES for (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite is C=Cc1cc(F)c(N(C)OS(=O)O)cc1C.
What is the InChIKey of (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite?
The InChIKey is UFXQNLDXXUPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-4-8-6-9(11)10(5-7(8)2)12(3)15-16(13)14/h4-6H,1H2,2-3H3,(H,13,14).
What are the key properties of (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite?
(4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite has a molecular weight of 245.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2-fluoro-N,5-dimethylanilino) hydrogen sulfite is sourced from PubChem (CID 174599370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).