4-cyano-4-phenylbutane-1-sulfonate

C11H12NO3S- — CID 131716210

IUPAC4-cyano-4-phenylbutane-1-sulfonate
SMILESN#CC(CCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO3S/c12-9-11(7-4-8-16(13,14)15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H,13,14,15)/p-1
InChIKeyRPRLRYMDECJTQG-UHFFFAOYSA-M
MW238.29 g/mol
LogP1.62
Rot. Bonds5

About 4-cyano-4-phenylbutane-1-sulfonate

4-cyano-4-phenylbutane-1-sulfonate (PubChem CID 131716210) has the molecular formula C11H12NO3S- and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-cyano-4-phenylbutane-1-sulfonate.

Molecular Properties

Compound Name4-cyano-4-phenylbutane-1-sulfonate
PubChem CID131716210
Molecular FormulaC11H12NO3S-
Molecular Weight238.29 g/mol
Exact Mass238.05
IUPAC Name4-cyano-4-phenylbutane-1-sulfonate
SMILESN#CC(CCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO3S/c12-9-11(7-4-8-16(13,14)15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H,13,14,15)/p-1
InChIKeyRPRLRYMDECJTQG-UHFFFAOYSA-M
XLogP1.62
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-cyano-4-phenylbutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-phenylbutanenitrile
CID 21424265
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
hydron;4-triphenylphosphaniumylbutane-1-sulfonate
CID 101393310
3-hydroxy-2-phenylpropanenitrile
CID 11008065
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
ethane;2-phenylbutanenitrile
CID 91343198
chloro 4-cyano-4-phenylbutanoate
CID 174411530
6-phenyldodecane-1-sulfonate
CID 100958077
2-(4-methylphenyl)-5-phenylpentanenitrile
CID 82137049
sodium 3-(2,2-diphenylethylamino)propane-1-sulfonate
CID 23676813
3-(2,6-dichlorophenyl)sulfonyl-2-phenylpropanenitrile
CID 64692028

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-phenylbutane-1-sulfonate?
The IUPAC name of 4-cyano-4-phenylbutane-1-sulfonate (CID 131716210) is 4-cyano-4-phenylbutane-1-sulfonate.
What is the SMILES notation for 4-cyano-4-phenylbutane-1-sulfonate?
The canonical SMILES for 4-cyano-4-phenylbutane-1-sulfonate is N#CC(CCCS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 4-cyano-4-phenylbutane-1-sulfonate?
The InChIKey is RPRLRYMDECJTQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3S/c12-9-11(7-4-8-16(13,14)15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H,13,14,15)/p-1.
What are the key properties of 4-cyano-4-phenylbutane-1-sulfonate?
4-cyano-4-phenylbutane-1-sulfonate has a molecular weight of 238.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-phenylbutane-1-sulfonate is sourced from PubChem (CID 131716210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).