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

C9H6ClF3N2O2S — CID 118806215

IUPAC4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1c(CN)ccc(S(=O)(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O2S/c10-18(16,17)7-2-1-5(3-14)6(4-15)8(7)9(11,12)13/h1-2H,3,14H2
InChIKeyOPAIREOKSIPKPU-UHFFFAOYSA-N
MW298.67 g/mol
LogP1.96
Rot. Bonds2

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

4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 118806215) has the molecular formula C9H6ClF3N2O2S and a molecular weight of 298.67 g/mol. Its IUPAC name is 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID118806215
Molecular FormulaC9H6ClF3N2O2S
Molecular Weight298.67 g/mol
Exact Mass297.98
IUPAC Name4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1c(CN)ccc(S(=O)(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O2S/c10-18(16,17)7-2-1-5(3-14)6(4-15)8(7)9(11,12)13/h1-2H,3,14H2
InChIKeyOPAIREOKSIPKPU-UHFFFAOYSA-N
XLogP1.96
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride (CID 118806215) is 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1c(CN)ccc(S(=O)(=O)Cl)c1C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is OPAIREOKSIPKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O2S/c10-18(16,17)7-2-1-5(3-14)6(4-15)8(7)9(11,12)13/h1-2H,3,14H2.
What are the key properties of 4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride?
4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 298.67 g/mol, XLogP of 1.96, 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-2-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 118806215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).