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196309-76-9 molecular structure
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3-(4-tert-butylbenzenesulfonyl)prop-2-enenitrile

ChemBase ID: 155758
Molecular Formular: C13H15NO2S
Molecular Mass: 249.3287
Monoisotopic Mass: 249.08234973
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)S(=O)(=O)/C=C/C#N
Canonical SMILES:
N#C/C=C/S(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3
InChIKey:
VHKZGNPOHPFPER-UHFFFAOYSA-N

Cite this record

CBID:155758 http://www.chembase.cn/molecule-155758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-tert-butylbenzenesulfonyl)prop-2-enenitrile
IUPAC Traditional name
3-(4-tert-butylbenzenesulfonyl)prop-2-enenitrile
Synonyms
(E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile
Bay 11-7085
CAS Number
196309-76-9
MDL Number
MFCD01862602
PubChem SID
24278273
162249896
PubChem CID
5353432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B5681 external link Add to cart Please log in.
Data Source Data ID
PubChem 5353432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.550097  H Acceptors
H Donor LogD (pH = 5.5) 2.7417123 
LogD (pH = 7.4) 2.7417123  Log P 2.7417123 
Molar Refractivity 68.559 cm3 Polarizability 26.875313 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble >25 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
white solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... NFKB1(4790) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H15NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B5681 external link
Biochem/physiol Actions
Inhibits NF-κB activated expression of ICAM-1, VCAM-1, E-selectin, IL-6 and IL-8.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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