(4-carbamimidoylphenyl)methanesulfonyl fluoride

C8H9FN2O2S — CID 1719

IUPAC(4-carbamimidoylphenyl)methanesulfonyl fluoride
SMILES[H]/N=C(\N)c1ccc(CS(=O)(=O)F)cc1
InChIInChI=1S/C8H9FN2O2S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyPMHUSCHKTSTQEP-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.77
Rot. Bonds3

About (4-carbamimidoylphenyl)methanesulfonyl fluoride

(4-carbamimidoylphenyl)methanesulfonyl fluoride (PubChem CID 1719) has the molecular formula C8H9FN2O2S and a molecular weight of 216.24 g/mol. Its IUPAC name is (4-carbamimidoylphenyl)methanesulfonyl fluoride.

Molecular Properties

Compound Name(4-carbamimidoylphenyl)methanesulfonyl fluoride
PubChem CID1719
Molecular FormulaC8H9FN2O2S
Molecular Weight216.24 g/mol
Exact Mass216.04
IUPAC Name(4-carbamimidoylphenyl)methanesulfonyl fluoride
SMILES[H]/N=C(\N)c1ccc(CS(=O)(=O)F)cc1
InChIInChI=1S/C8H9FN2O2S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyPMHUSCHKTSTQEP-UHFFFAOYSA-N
XLogP0.77
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.77
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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Related Compounds

4-(Diaminomethylene-sulfamoyl)-benzamidine
CID 44296439
1H-2,3-Benzothiazin-4-amine, 2,2-dioxide
CID 47002622
4-Amidinophenylmethanesulfonyl fluoride hydrochloride
CID 16218950
N'-ethylsulfonylbenzenecarboximidamide
CID 9568128
4-(Methylsulfonylmethyl)benzenecarboximidamide
CID 44394302
4-(2-Methylsulfonylethyl)benzenecarboximidamide
CID 44394307
4-Amidinobenzenesulfonylfluoride
CID 3015638
(Amidinophenyl)-methanesulfonyl fluoride
CID 17801483
Amidinophenylmethylsulfonyl fluoride
CID 53940806
N-[Methylsulfonyl]benzenecarboxamidine
CID 9602031
p-Amidinophenylmethylethanesulfonylfluoride
CID 129711928
m-(Fluorosulfonyl) benzamidine
CID 129777562

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl)methanesulfonyl fluoride?
The IUPAC name of (4-carbamimidoylphenyl)methanesulfonyl fluoride (CID 1719) is (4-carbamimidoylphenyl)methanesulfonyl fluoride.
What is the SMILES notation for (4-carbamimidoylphenyl)methanesulfonyl fluoride?
The canonical SMILES for (4-carbamimidoylphenyl)methanesulfonyl fluoride is [H]/N=C(\N)c1ccc(CS(=O)(=O)F)cc1.
What is the InChIKey of (4-carbamimidoylphenyl)methanesulfonyl fluoride?
The InChIKey is PMHUSCHKTSTQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H3,10,11).
What are the key properties of (4-carbamimidoylphenyl)methanesulfonyl fluoride?
(4-carbamimidoylphenyl)methanesulfonyl fluoride has a molecular weight of 216.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl)methanesulfonyl fluoride is sourced from PubChem (CID 1719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).