Methyl 3-Nitro Benzenesulfonate

CAT: 1596-AR-B01223-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B01223-01Size:10 Units

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CAS Number

6214-21-7

Synonyms

Methyl 3-nitrobenzenesulfonate

Molecular Formula

C7H7NO5S

Molecular Weight

217.2

API Name

Benzene

Chemical Information

Benzenesulfonic acid, 3-nitro-, methyl ester

CAS Number	6214-21-7
PubChem CID	145843
IUPAC Name	methyl 3-nitrobenzenesulfonate
Molecular Formula	C7H7NO5S
Molecular Weight	217.20
XLogP	0.5
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	301

SMILES

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

InChI

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

InChIKey

SWKKKZKIPZOMBG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6214-21-7

CID: 145843

Formula: C7H7NO5S

MW: 217.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.20
XLogP3	0.5
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	301
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
AR-B01222-01	Ethyl 3-Nitro Benzenesulfonate
AR-B06519-01	Ethyl 3-Nitro Benzenesulfonate
AR-B01221-01	Propan-2-yl 3-Nitro Benzenesulfonate
AR-B11945-01	Methyl Benzenesulfonate
AR-B01263-01	Methyl benzenesulfonate-13C6
AR-B06516-01	2-Ethylhexyl-4-Methyl-Benzenesulfonate
AR-P01291-01	3-methyl-6-nitro-2H-indazole
AR-B06513-01	Isobutyl Benzenesulfonate
AR-B01257-01	Ethyl Benzenesulfonate
AR-B01265-01	Propargyl benzenesulfonate

Catalog	Name
CS-O-36796	Methyl 3-nitro-4- (((tetrahydro-2H-pyran-4-yl) methyl) amino) benzenesulfonate
TRC-C176410-250MG	4-((3-Carbamoylpiperidine-1-carboxamido)methyl)benzenesulfonate
TRC-S559370-100MG	Sodium 3-((Ethyl(nitroso)amino)methyl)benzenesulfonate
428351-01	4- ((3-Carbamoylpiperidine-1-carboxamido) methyl) benzenesulfonate
TRC-S209310-25MG	Sodium 3-(((4-Bromophenyl)(ethyl)amino)methyl)benzenesulfonate
OR1006313	Methyl 4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonate (Palbociclib Impurity)
OR1005202	Ethyl 4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonate (Palbociclib Impurity)
OR1005201	Isopropyl 4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonate (Palbociclib Impurity)
sc-346884	3-ethyl 5-methyl 2-[ (2-aminoethoxy) methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate
TRC-M350725-250MG	Methyl 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonate