2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride

C9H6ClF3N2O2S2 — CID 134618543

IUPAC2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(CN)c1SC(F)(F)F
InChIInChI=1S/C9H6ClF3N2O2S2/c10-19(16,17)7-2-1-5(3-14)8(6(7)4-15)18-9(11,12)13/h1-2H,4,15H2
InChIKeyJAAQIMCHFZBPNL-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.56
Rot. Bonds3

About 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride

2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (PubChem CID 134618543) has the molecular formula C9H6ClF3N2O2S2 and a molecular weight of 330.74 g/mol. Its IUPAC name is 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
PubChem CID134618543
Molecular FormulaC9H6ClF3N2O2S2
Molecular Weight330.74 g/mol
Exact Mass329.95
IUPAC Name2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(CN)c1SC(F)(F)F
InChIInChI=1S/C9H6ClF3N2O2S2/c10-19(16,17)7-2-1-5(3-14)8(6(7)4-15)18-9(11,12)13/h1-2H,4,15H2
InChIKeyJAAQIMCHFZBPNL-UHFFFAOYSA-N
XLogP2.56
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-2-methyl-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131373017
4-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118827909
3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134651829
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
4-chloro-2-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118850922
3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134626462
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118806215
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The IUPAC name of 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride (CID 134618543) is 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The canonical SMILES for 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)c(CN)c1SC(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
The InChIKey is JAAQIMCHFZBPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O2S2/c10-19(16,17)7-2-1-5(3-14)8(6(7)4-15)18-9(11,12)13/h1-2H,4,15H2.
What are the key properties of 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride?
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride has a molecular weight of 330.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride is sourced from PubChem (CID 134618543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).