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

C9H7ClF2N2O3S — CID 118817483

IUPAC4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(CN)cc(OC(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-6(4-14)1-5(3-13)2-7(8)17-9(11)12/h1-2,9H,3,13H2
InChIKeyIMYLIMQPKSISJP-UHFFFAOYSA-N
MW296.68 g/mol
LogP1.55
Rot. Bonds4

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

4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride (PubChem CID 118817483) has the molecular formula C9H7ClF2N2O3S and a molecular weight of 296.68 g/mol. Its IUPAC name is 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
PubChem CID118817483
Molecular FormulaC9H7ClF2N2O3S
Molecular Weight296.68 g/mol
Exact Mass295.98
IUPAC Name4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(CN)cc(OC(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-6(4-14)1-5(3-13)2-7(8)17-9(11)12/h1-2,9H,3,13H2
InChIKeyIMYLIMQPKSISJP-UHFFFAOYSA-N
XLogP1.55
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride (CID 118817483) is 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(CN)cc(OC(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
The InChIKey is IMYLIMQPKSISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-6(4-14)1-5(3-13)2-7(8)17-9(11)12/h1-2,9H,3,13H2.
What are the key properties of 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride?
4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride has a molecular weight of 296.68 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 118817483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).