2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride

C9H11FN2O2S — CID 57104934

IUPAC2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride
SMILES[H]/N=C(\N)c1ccc(CCS(=O)(=O)F)cc1
InChIInChI=1S/C9H11FN2O2S/c10-15(13,14)6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H3,11,12)
InChIKeyDKVBCRIVVSAUNA-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.81
Rot. Bonds4

About 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride

2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride (PubChem CID 57104934) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride
PubChem CID57104934
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride
SMILES[H]/N=C(\N)c1ccc(CCS(=O)(=O)F)cc1
InChIInChI=1S/C9H11FN2O2S/c10-15(13,14)6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H3,11,12)
InChIKeyDKVBCRIVVSAUNA-UHFFFAOYSA-N
XLogP0.81
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.81
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 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
The IUPAC name of 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride (CID 57104934) is 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
The canonical SMILES for 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride is [H]/N=C(\N)c1ccc(CCS(=O)(=O)F)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
The InChIKey is DKVBCRIVVSAUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c10-15(13,14)6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H3,11,12).
What are the key properties of 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride?
2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride has a molecular weight of 230.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)ethanesulfonyl fluoride is sourced from PubChem (CID 57104934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).