4-(2-cyanoethyl)benzenesulfonyl fluoride

C9H8FNO2S — CID 165452862

IUPAC4-(2-cyanoethyl)benzenesulfonyl fluoride
SMILESN#CCCc1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C9H8FNO2S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKeyHGAFKPYXJUIHTI-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.80
Rot. Bonds3

About 4-(2-cyanoethyl)benzenesulfonyl fluoride

4-(2-cyanoethyl)benzenesulfonyl fluoride (PubChem CID 165452862) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-(2-cyanoethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(2-cyanoethyl)benzenesulfonyl fluoride
PubChem CID165452862
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name4-(2-cyanoethyl)benzenesulfonyl fluoride
SMILESN#CCCc1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C9H8FNO2S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKeyHGAFKPYXJUIHTI-UHFFFAOYSA-N
XLogP1.80
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)benzenesulfonyl fluoride
CID 165452761
4-(2-aminoethyl)benzenesulfonyl fluoride
CID 1701
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
3-[4-(difluoromethyl)phenyl]propanenitrile
CID 118813073
4-(2-cyanoethyl)benzoic acid
CID 19879196
4-benzylbenzenesulfonyl fluoride
CID 139660106
4-(chlorosulfonylmethyl)benzenesulfonyl fluoride
CID 117062919
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
CID 116991828
4-(isocyanomethyl)benzenesulfonyl fluoride
CID 178201065

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(2-cyanoethyl)benzenesulfonyl fluoride (CID 165452862) is 4-(2-cyanoethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(2-cyanoethyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(2-cyanoethyl)benzenesulfonyl fluoride is N#CCCc1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(2-cyanoethyl)benzenesulfonyl fluoride?
The InChIKey is HGAFKPYXJUIHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2.
What are the key properties of 4-(2-cyanoethyl)benzenesulfonyl fluoride?
4-(2-cyanoethyl)benzenesulfonyl fluoride has a molecular weight of 213.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 165452862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).