4-(cyanomethyl)benzenesulfonyl fluoride

C8H6FNO2S — CID 165452761

IUPAC4-(cyanomethyl)benzenesulfonyl fluoride
SMILESN#CCc1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C8H6FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKeyGFCZMOOCLWBCHZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.41
Rot. Bonds2

About 4-(cyanomethyl)benzenesulfonyl fluoride

4-(cyanomethyl)benzenesulfonyl fluoride (PubChem CID 165452761) has the molecular formula C8H6FNO2S and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(cyanomethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(cyanomethyl)benzenesulfonyl fluoride
PubChem CID165452761
Molecular FormulaC8H6FNO2S
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name4-(cyanomethyl)benzenesulfonyl fluoride
SMILESN#CCc1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C8H6FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKeyGFCZMOOCLWBCHZ-UHFFFAOYSA-N
XLogP1.41
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyanoethyl)benzenesulfonyl fluoride
CID 165452862
2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
CID 63203653
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
4-(2-aminoethyl)benzenesulfonyl fluoride
CID 1701
4-benzylbenzenesulfonyl fluoride
CID 139660106
4-(chlorosulfonylmethyl)benzenesulfonyl fluoride
CID 117062919
N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79186235
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(cyanomethyl)benzenesulfonyl fluoride (CID 165452761) is 4-(cyanomethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(cyanomethyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(cyanomethyl)benzenesulfonyl fluoride is N#CCc1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(cyanomethyl)benzenesulfonyl fluoride?
The InChIKey is GFCZMOOCLWBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5H2.
What are the key properties of 4-(cyanomethyl)benzenesulfonyl fluoride?
4-(cyanomethyl)benzenesulfonyl fluoride has a molecular weight of 199.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 165452761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).