4-Ethynylbenzenesulfonamide

CAT: 0127-OR82771-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR82771-01Size:100 mg

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CAS Number

1788-08-5

MDL Number

MFCD11040256

Purity

98%

Smiles

O=S(C1=CC=C(C#C)C=C1)(N)=O

Chemical Information

4-Ethynylbenzenesulfonamide

CAS Number	1788-08-5
PubChem CID	44457221
IUPAC Name	4-ethynylbenzenesulfonamide
Molecular Formula	C8H7NO2S
Molecular Weight	181.21
XLogP	0.7
Topological Polar Surface Area	68.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	285

SMILES

C#CC1=CC=C(C=C1)S(=O)(=O)N

InChI

InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)

InChIKey

OQPUCENNUFNCQO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1788-08-5

CID: 44457221

Formula: C8H7NO2S

MW: 181.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.21
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	181.01974964
Monoisotopic Mass	181.01974964
Topological Polar Surface Area	68.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	285
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR92682-01	3-Ethynylbenzenesulfonamide
OR110301	4-Chloro-N-ethylbenzenesulfonamide
OR1054516	4-Amino-N-ethylbenzenesulfonamide
PC300535	4-{[3-Chloro-5- (trifluoromethyl) pyridin-2-yl]oxy}-N-ethylbenzenesulfonamide
OR1059734-01	3-Amino-N-ethylbenzenesulfonamide
PC5215	4,4,4,4',4',4'-Hexafluorovaline hydrochloride
PC6412	4,4,4-Trifluorobutyl 4,4,4-trifluorobutanoate
OR1011275-01	4,4',4'',4'''-Methanetetrayltetraphenol
OR1011273-01	4,4',4'',4'''-Methanetetrayltetrabenzaldehyde
OR1011238-01	4,4,4,4-Silanetetrayltetrabenzaldehyde

Catalog	Name
KCC45699	3-Ethynylbenzenesulfonamide
HY-W099255-01	Ethyl 4,4,4,4',4',4'-hexafluoro-DL-valinate
25725310-100g	4,4'-Sulfonyldiphenol (4,4'-Dihydroxydiphenylsulfone)
AAA46134	4,4,4-Trifluorobutanamide
FT77427	4,4,4-Trifluorovaline
JH290997	4,4,4-Trifluorobutanal
sc-262190B	4,4,4-Trifluorobutyraldehyde
sc-262192A	4,4,4-Trifluorocrotonamide
sc-284451	4,4,4-Trifluorobutylamine
JXB85075-01	4,4,4-Trifluorobutanethioamide