4-Cyanophenyl methanesulfonate

CAT: 0127-OR1003427-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1003427-01Size:250 mg

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CAS Number

138373-10-1

MDL Number

MFCD30098745

Purity

95%

Smiles

C[S](=O)(=O)Oc1ccc(cc1)C#N

Chemical Information

Benzonitrile, 4-[(methylsulfonyl)oxy]-

CAS Number	138373-10-1
PubChem CID	10330336
IUPAC Name	(4-cyanophenyl) methanesulfonate
Molecular Formula	C8H7NO3S
Molecular Weight	197.21
XLogP	1
Topological Polar Surface Area	75.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	300

SMILES

CS(=O)(=O)OC1=CC=C(C=C1)C#N

InChI

InChI=1S/C8H7NO3S/c1-13(10,11)12-8-4-2-7(6-9)3-5-8/h2-5H,1H3

InChIKey

KBEOVAOGOKJRCY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 138373-10-1

CID: 10330336

Formula: C8H7NO3S

MW: 197.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.21
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	197.01466426
Monoisotopic Mass	197.01466426
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	300
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
OR1049270-01	4-Cyanophenyl chloroformate
OR962477-01	4-Cyanophenyl acetate
OR1068430-01	4-Cyanophenyl 4-hydroxybenzoate
OR80216-01	4-Cyanophenyl 4-ethylbenzoate
OR1011523-01	4-Cyanophenyl 4-Heptylbenzoate
PC100134-01	4-Cyanophenyl trifluoromethanesulfonate
OR1099381-01	4-nitrophenyl methanesulfonate
OR1021753	4-Oxocyclohexyl methanesulfonate
PC907562-01	4-Fluorophenyl methanesulfonate
OR1011524-01	4-Cyanophenyl 4-Hexylbenzoate

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