4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate

C8H8FN2O2S- — CID 57193002

IUPAC4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate
SMILES[H]/N=C(\N)c1ccc(S(=O)[O-])c(F)c1C
InChIInChI=1S/C8H9FN2O2S/c1-4-5(8(10)11)2-3-6(7(4)9)14(12)13/h2-3H,1H3,(H3,10,11)(H,12,13)/p-1
InChIKeyKJNYIQZGGBMYKT-UHFFFAOYSA-M
MW215.23 g/mol
LogP0.66
Rot. Bonds2

About 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate

4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate (PubChem CID 57193002) has the molecular formula C8H8FN2O2S- and a molecular weight of 215.23 g/mol. Its IUPAC name is 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate.

Molecular Properties

Compound Name4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate
PubChem CID57193002
Molecular FormulaC8H8FN2O2S-
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate
SMILES[H]/N=C(\N)c1ccc(S(=O)[O-])c(F)c1C
InChIInChI=1S/C8H9FN2O2S/c1-4-5(8(10)11)2-3-6(7(4)9)14(12)13/h2-3H,1H3,(H3,10,11)(H,12,13)/p-1
InChIKeyKJNYIQZGGBMYKT-UHFFFAOYSA-M
XLogP0.66
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate?
The IUPAC name of 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate (CID 57193002) is 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate.
What is the SMILES notation for 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate?
The canonical SMILES for 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate is [H]/N=C(\N)c1ccc(S(=O)[O-])c(F)c1C.
What is the InChIKey of 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate?
The InChIKey is KJNYIQZGGBMYKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9FN2O2S/c1-4-5(8(10)11)2-3-6(7(4)9)14(12)13/h2-3H,1H3,(H3,10,11)(H,12,13)/p-1.
What are the key properties of 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate?
4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate has a molecular weight of 215.23 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-2-fluoro-3-methylbenzenesulfinate is sourced from PubChem (CID 57193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).