4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride

C8H6ClFN2O2S — CID 131477144

IUPAC4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(F)c1CN
InChIInChI=1S/C8H6ClFN2O2S/c9-15(13,14)6-1-5(3-11)7(4-12)8(10)2-6/h1-2H,4,12H2
InChIKeyBNHYPNBFZXLUOQ-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.08
Rot. Bonds2

About 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride

4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride (PubChem CID 131477144) has the molecular formula C8H6ClFN2O2S and a molecular weight of 248.67 g/mol. Its IUPAC name is 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
PubChem CID131477144
Molecular FormulaC8H6ClFN2O2S
Molecular Weight248.67 g/mol
Exact Mass247.98
IUPAC Name4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(F)c1CN
InChIInChI=1S/C8H6ClFN2O2S/c9-15(13,14)6-1-5(3-11)7(4-12)8(10)2-6/h1-2H,4,12H2
InChIKeyBNHYPNBFZXLUOQ-UHFFFAOYSA-N
XLogP1.08
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-cyano-3-fluorobenzenesulfonyl chloride
CID 55280880
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
4-chloro-3,5-difluorobenzenesulfonyl chloride
CID 84705948
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
CID 131264632
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
3-cyano-5-fluorobenzenesulfonyl chloride
CID 55280684
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride (CID 131477144) is 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)cc(F)c1CN.
What is the InChIKey of 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride?
The InChIKey is BNHYPNBFZXLUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN2O2S/c9-15(13,14)6-1-5(3-11)7(4-12)8(10)2-6/h1-2H,4,12H2.
What are the key properties of 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride?
4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride has a molecular weight of 248.67 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 131477144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).