1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride

C9H11FN2O2S — CID 22417563

IUPAC1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride
SMILES[H]/N=C(\N)c1ccc(C(C)S(=O)(=O)F)cc1
InChIInChI=1S/C9H11FN2O2S/c1-6(15(10,13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H3,11,12)
InChIKeyGNPACDSXIMAGAO-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.33
Rot. Bonds3

About 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride

1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride (PubChem CID 22417563) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride.

Molecular Properties

Compound Name1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride
PubChem CID22417563
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride
SMILES[H]/N=C(\N)c1ccc(C(C)S(=O)(=O)F)cc1
InChIInChI=1S/C9H11FN2O2S/c1-6(15(10,13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H3,11,12)
InChIKeyGNPACDSXIMAGAO-UHFFFAOYSA-N
XLogP1.33
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
The IUPAC name of 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride (CID 22417563) is 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride.
What is the SMILES notation for 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
The canonical SMILES for 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride is [H]/N=C(\N)c1ccc(C(C)S(=O)(=O)F)cc1.
What is the InChIKey of 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
The InChIKey is GNPACDSXIMAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c1-6(15(10,13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H3,11,12).
What are the key properties of 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride has a molecular weight of 230.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamimidoylphenyl)ethanesulfonyl fluoride is sourced from PubChem (CID 22417563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).