Propargyl benzenesulfonate

CAT: 0926-FP34426-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FP34426-01Size:100 g

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CAS Number

6165-75-9

MDL Number

MFCD00013459

Smiles

C#CCOS (=O) (=O) C1=CC=CC=C1

Molecular Formula

C9H8O3S

Molecular Weight

196.22 g/mol

Controlled

Chemical Information

2-Propyn-1-ol, 1-benzenesulfonate

CAS Number	6165-75-9
PubChem CID	80273
IUPAC Name	prop-2-ynyl benzenesulfonate
Molecular Formula	C9H8O3S
Molecular Weight	196.22
XLogP	1.3
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	285

SMILES

C#CCOS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2

InChIKey

RAGBYXLIHQFIPK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6165-75-9

CID: 80273

Formula: C9H8O3S

MW: 196.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.22
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	196.01941529
Monoisotopic Mass	196.01941529
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	13
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
FM178117-01	Methyl benzenesulfonate
FS159641-01	Sodium benzenesulfonate
FI24696	Isopropyl benzenesulfonate
JVB82209-01	Ivacaftor benzenesulfonate
FA139795-01	Ammonium benzenesulfonate
EMB97858-01	Fasnall benzenesulfonate salt
FP37459-01	Potassium 3- (phenylsulfonyl) benzenesulfonate
FE183461-01	Edoxaban impurity G benzenesulfonate
HBA01422	Sodium 4- (bromomethyl) benzenesulfonate
ZWB15765-01	Propargyl-NHS

Catalog	Name
T124544-01	Propargyl benzenesulfonate
TRC-P762557-100MG	Propargyl Benzenesulfonate-13C6
A24182-100	ASN007 benzenesulfonate (ERK-IN-3 benzenesulfonate) 100mg
A24182-50	ASN007 benzenesulfonate (ERK-IN-3 benzenesulfonate) 50mg
A24182-5	ASN007 benzenesulfonate (ERK-IN-3 benzenesulfonate) 5mg
TRC-I824350-10MG	Isopropyl Benzenesulfonate
HY-W016510-01	Benzenesulfonate (sodium)
275233-01	Ethyl benzenesulfonate
T11882-01	Pulrodemstat benzenesulfonate
MBS3600470-01	Ivacaftor benzenesulfonate