Methyl-4-nitrobenzenesulfonate

CAT: 0926-FM147154-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FM147154-01Size:5 g

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CAS Number

6214-20-6

MDL Number

MFCD00007344

Smiles

COS (=O) (=O) C1=CC=C (C=C1) [N+] (=O) [O-]

Molecular Formula

C7H7NO5S

Molecular Weight

217.2 g/mol

Controlled

Chemical Information

Methyl-4-nitrobenzenesulfonate

CAS Number	6214-20-6
PubChem CID	22582
IUPAC Name	methyl 4-nitrobenzenesulfonate
Molecular Formula	C7H7NO5S
Molecular Weight	217.20
XLogP	1.4
Topological Polar Surface Area	97.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	293

SMILES

COS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

InChIKey

RMNJNEUWTBBZPT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6214-20-6

CID: 22582

Formula: C7H7NO5S

MW: 217.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.20
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	217.00449350
Monoisotopic Mass	217.00449350
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	293
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
GRA47062-01	Methyl 4-[ (4-bromophenoxy) methyl]benzoate
XPD10566-01	4-Methyl-4-[ (methylsulfanyl) methyl]piperidine
ZMA54487-01	Methyl 4-[ (4-nitrophenoxy) methyl]benzoate
DXC58253-01	Methyl 4-[ (4-fluorophenyl) methyl]oxane-4-carboxylate
VLB48281-01	Methyl ({4-[ (morpholin-4-yl) methyl]phenyl}methyl) amine
ZPA82274-01	Methyl 4-[ (chlorosulfonyl) methyl]oxane-4-carboxylate
KWC41755-01	[ (4-Methoxyoxan-4-yl) methyl] (methyl) amine
LBA05738-01	Methyl 2-methyl-4-oxo-4-phenylbutanoate
GWB26529-01	[ (4-Chlorophenyl) (4-fluorophenyl) methyl] (methyl) amine
KGA13291-01	4-Methyl-4-phenylpiperidine

Catalog	Name
RG-A262694-01	Methyl 4-Nitrobenzenesulfonate
RG-M082501-01	Methyl 2-Nitrobenzenesulfonate
RG-E140660-01	Methyl 3-nitrobenzenesulfonate
456023-01	Methyl-13CD3 2-Nitrobenzenesulfonate
RG-A261908-01	Ethyl 4-Nitrobenzenesulfonate
OR1057868-01	(R) - (2-Methyloxiran-2-yl) methyl 4-nitrobenzenesulfonate
OR1027147-01	(S) - (2-Methyloxiran-2-Yl) Methyl 4-Nitrobenzenesulfonate
RG-A262695-01	N-Butyl 4-Nitrobenzenesulfonate
GTR19268079-01	Oxiran-2-ylmethyl 4-nitrobenzenesulfonate
sc-335414A	2,3,4,5,6-Pentafluorophenyl 2-methyl-5-nitrobenzenesulfonate