HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

3-(4-Cyanoanilino)propyl benzenesulfonate

HCID 11267061
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1ccc(NCCCOS(=O)(=O)c2ccccc2)cc1
InChIKey
YKVGKFRHINJIQP-UHFFFAOYSA-N
Molecular formula
C16H16N2O3S
Average molar mass
316.4 g/mol
Monoisotopic mass
316.08816355

Names & identifiers

Preferred name
3-(4-Cyanoanilino)propyl benzenesulfonate
IUPAC
3-(4-cyanoanilino)propyl benzenesulfonate

Names & synonyms

SCHEMBL5624370YKVGKFRHINJIQP-UHFFFAOYSA-N3-(4-cyanoanilino)propyl benzenesulfonate3-(4-cyanoanilino)propyl-4-benzenesulfonate

Database identifiers

PubChem CID
11267061

Properties

Computed structural properties

XLogP
3
Topological polar surface area
87.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
7
Heavy atoms
22
Formal charge
0
Complexity
463

Related reactions

6 records
New reaction record
HRID 122500 reaction equation
HRID 122500As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 148870 reaction equation
HRID 148870As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 1351123 reaction equation
HRID 1351123As productuspto-grants-2007_05
HRID 1376018 reaction equation
HRID 1376018As productuspto-grants-2007_01
HRID 1376019 reaction equation
HRID 1376019As reactantuspto-grants-2007_01
HRID 2159396 reaction equation
HRID 2159396As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes