Methyl 4- (fluorosulfonyl) -3-methylbenzoate

CAT: 0127-PC1004479-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1004479-01Size:100 mg

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CAS Number

2138175-99-0

Purity

97%

Smiles

O=C(OC)C1=CC=C(S(=O)(F)=O)C(C)=C1

Chemical Information

Methyl 4-(fluorosulfonyl)-3-methylbenzoate

CAS Number	2138175-99-0
PubChem CID	162624193
IUPAC Name	methyl 4-fluorosulfonyl-3-methylbenzoate
Molecular Formula	C9H9FO4S
Molecular Weight	232.23
XLogP	1.9
Topological Polar Surface Area	68.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	333

SMILES

CC1=C(C=CC(=C1)C(=O)OC)S(=O)(=O)F

InChI

InChI=1S/C9H9FO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3

InChIKey

IFOZDQNBELCNCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2138175-99-0

CID: 162624193

Formula: C9H9FO4S

MW: 232.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	232.23
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	232.02055810
Monoisotopic Mass	232.02055810
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	333
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
OR52042-01	Methyl 4-methylbenzoate
OR1094420	Methyl 3-isopropoxy-4-methylbenzoate
OR955987-01	Methyl 4-formyl-3-methylbenzoate
OR911863-01	Methyl 4-hydroxy-3-methylbenzoate
OR1049316-01	Methyl 4- (hydroxymethyl) -3-methylbenzoate
OR952508-01	Methyl 4-methoxy-3-methylbenzoate
OR81636-01	Methyl 3-cyano-4-methylbenzoate
OR311176	Methyl 3-hydroxy-4-methylbenzoate
PC1014876-01	Methyl 3- (difluoromethyl) -4-methylbenzoate
OR1083600	Methyl 4- (benzyloxy) -3-methylbenzoate

Catalog	Name
JCD43767-01	Methyl 3- (fluorosulfonyl) propanoate
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FDD52031-01	Tert-Butyl 3-[ (fluorosulfonyl) methyl]pyrrolidine-1-carboxylate
GTR19251362-01	Methyl 3-methylbenzoate
FDD55809-01	Methyl 4-[ (fluorosulfonyl) methyl]benzoate
EEC95370-01	Methyl 2-[ (fluorosulfonyl) methyl]benzoate
PJB29643-01	Methyl 4-isocyanato-3-methylbenzoate
YAA03860-01	Methyl 3-formyl-4-methylbenzoate
DXC59950-01	Methyl 3- (carbamoylmethoxy) -4-methylbenzoate