4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride

C9H6ClF3N2O3S — CID 118817469

IUPAC4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)cc1CN
InChIInChI=1S/C9H6ClF3N2O3S/c10-19(16,17)8-2-6(4-15)5(3-14)1-7(8)18-9(11,12)13/h1-2H,3,14H2
InChIKeyNBIRLCSAOHGZGW-UHFFFAOYSA-N
MW314.67 g/mol
LogP1.84
Rot. Bonds3

About 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride

4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 118817469) has the molecular formula C9H6ClF3N2O3S and a molecular weight of 314.67 g/mol. Its IUPAC name is 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID118817469
Molecular FormulaC9H6ClF3N2O3S
Molecular Weight314.67 g/mol
Exact Mass313.97
IUPAC Name4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)cc1CN
InChIInChI=1S/C9H6ClF3N2O3S/c10-19(16,17)8-2-6(4-15)5(3-14)1-7(8)18-9(11,12)13/h1-2H,3,14H2
InChIKeyNBIRLCSAOHGZGW-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-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
CID 131509861
2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 134618553
4-cyano-2-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 118810474
2-cyano-4-methyl-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131530307
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118806215
4-cyano-2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 118849874
2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134618543
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 118816556
2-iodo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170998339

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 118817469) is 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)cc1CN.
What is the InChIKey of 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is NBIRLCSAOHGZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O3S/c10-19(16,17)8-2-6(4-15)5(3-14)1-7(8)18-9(11,12)13/h1-2H,3,14H2.
What are the key properties of 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
4-(aminomethyl)-5-cyano-2-(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 4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 118817469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).