2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride

C9H6ClF3N2O3S — CID 134618553

IUPAC2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)(F)F)cc(CN)c1S(=O)(=O)Cl
InChIInChI=1S/C9H6ClF3N2O3S/c10-19(16,17)8-5(3-14)1-7(2-6(8)4-15)18-9(11,12)13/h1-2H,3,14H2
InChIKeyXMIRNWWSDRWROF-UHFFFAOYSA-N
MW314.67 g/mol
LogP1.84
Rot. Bonds3

About 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride

2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 134618553) has the molecular formula C9H6ClF3N2O3S and a molecular weight of 314.67 g/mol. Its IUPAC name is 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID134618553
Molecular FormulaC9H6ClF3N2O3S
Molecular Weight314.67 g/mol
Exact Mass313.97
IUPAC Name2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(OC(F)(F)F)cc(CN)c1S(=O)(=O)Cl
InChIInChI=1S/C9H6ClF3N2O3S/c10-19(16,17)8-5(3-14)1-7(2-6(8)4-15)18-9(11,12)13/h1-2H,3,14H2
InChIKeyXMIRNWWSDRWROF-UHFFFAOYSA-N
XLogP1.84
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
5-(aminomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 134675645
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
2-(aminomethyl)-6-chloro-4-(trifluoromethoxy)aniline
CID 119001858
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 131508861
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
4-(aminomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-sulfonyl chloride
CID 134682381
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride (CID 134618553) is 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(OC(F)(F)F)cc(CN)c1S(=O)(=O)Cl.
What is the InChIKey of 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is XMIRNWWSDRWROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O3S/c10-19(16,17)8-5(3-14)1-7(2-6(8)4-15)18-9(11,12)13/h1-2H,3,14H2.
What are the key properties of 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride?
2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 314.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 134618553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).