4-(isocyanomethyl)benzenesulfonyl fluoride

C8H6FNO2S — CID 178201065

IUPAC4-(isocyanomethyl)benzenesulfonyl fluoride
SMILES[C-]#[N+]Cc1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C8H6FNO2S/c1-10-6-7-2-4-8(5-3-7)13(9,11)12/h2-5H,6H2
InChIKeyHLGIYCFOXIYZPR-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.76
Rot. Bonds2

About 4-(isocyanomethyl)benzenesulfonyl fluoride

4-(isocyanomethyl)benzenesulfonyl fluoride (PubChem CID 178201065) has the molecular formula C8H6FNO2S and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(isocyanomethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(isocyanomethyl)benzenesulfonyl fluoride
PubChem CID178201065
Molecular FormulaC8H6FNO2S
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name4-(isocyanomethyl)benzenesulfonyl fluoride
SMILES[C-]#[N+]Cc1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C8H6FNO2S/c1-10-6-7-2-4-8(5-3-7)13(9,11)12/h2-5H,6H2
InChIKeyHLGIYCFOXIYZPR-UHFFFAOYSA-N
XLogP1.76
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)benzenesulfonyl fluoride
CID 1701
4-(chlorosulfonylmethyl)benzenesulfonyl fluoride
CID 117062919
4-benzylbenzenesulfonyl fluoride
CID 139660106
4-(cyanomethyl)benzenesulfonyl fluoride
CID 165452761
4-(2-cyanoethyl)benzenesulfonyl fluoride
CID 165452862
4-(isocyanomethyl)benzenediazonium
CID 59660828
4-(anilinomethyl)benzenesulfonyl fluoride
CID 154447253
4-(4-aminophenyl)benzenesulfonyl fluoride
CID 4195301
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
CID 88775092
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908
4-carbamoylbenzenesulfonyl fluoride
CID 54079384
1-[2-(4-fluorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524008

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(isocyanomethyl)benzenesulfonyl fluoride (CID 178201065) is 4-(isocyanomethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(isocyanomethyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(isocyanomethyl)benzenesulfonyl fluoride is [C-]#[N+]Cc1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(isocyanomethyl)benzenesulfonyl fluoride?
The InChIKey is HLGIYCFOXIYZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S/c1-10-6-7-2-4-8(5-3-7)13(9,11)12/h2-5H,6H2.
What are the key properties of 4-(isocyanomethyl)benzenesulfonyl fluoride?
4-(isocyanomethyl)benzenesulfonyl fluoride has a molecular weight of 199.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 178201065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).