Methyl 4-nitrobenzenesulfonate - CAS 6214-20-6

Catalog:	BB031436
Product Name:	Methyl 4-nitrobenzenesulfonate
CAS:	6214-20-6
Synonyms:	methyl 4-nitrobenzenesulfonate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-nitrobenzenesulfonate
Description:	Methyl 4-nitrobenzenesulfonate (CAS# 6214-20-6) is a useful research chemical compound.
Molecular Weight:	217.20
Molecular Formula:	C7H7NO5S
Canonical 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
InChI Key:	RMNJNEUWTBBZPT-UHFFFAOYSA-N
Boiling Point:	364.2 °C at 760 mmHg
Melting Point:	89-92 °C (lit.)
Purity:	95 %
Density:	1.453 g/cm³
LogP:	2.53390

Publication Number	Title	Priority Date
WO-2021127265-A1	Compounds and probes for imaging huntingtin protein	20191218
US-2020407326-A1	Industrial process of mono-alkylating piperidine nitrogen in piperidine derivative with deuterated-lower-alkyl	20170907
EP-3388444-A1	Anti-bacterial peptide macrocycles and use thereof	20170410
EP-3609904-A1	Anti-bacterial peptide macrocycles and use thereof	20170410
US-2020040031-A1	Anti-bacterial peptide macrocycles and use thereof	20170410

PMID	Publication Date	Title	Journal
20145848	20100227	Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]	Physical chemistry chemical physics : PCCP
18840382	20081215	Study of the reaction between methyl 4-nitrobenzenesulfonate and bromide ions in mixed single-chain-gemini micellar solutions: kinetic evidence for morphological transitions	Journal of colloid and interface science
18363361	20080502	Local polarity in CO2-expanded acetonitrile: a nucleophilic substitution reaction and solvatochromic probes	The Journal of organic chemistry
18361587	20080321	A microscopic view of substitution reactions solvated by ionic liquids	The Journal of chemical physics
16805553	20060706	Mechanism of NO transfer from NO-donors (SNAP and G-MNBS) to ferrous tetraphenylporphyrin in CH3OH	Organic letters

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Related Functional Groups

Sulfur Compounds

[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[6633-90-5]
1,4-Butanedithiol diacetate
[85-47-2]
1-Naphthalenesulfonic acid
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[1778-09-2]
4'-(Methylthio)acetophenone
[874-87-3]
4-(Methylthio)benzyl chloride

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P321, P332+P313, and P362
Signal Word:	Warning

Complexity:	293
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.00449350
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.00449350
Rotatable Bond Count:	2
Topological Polar Surface Area:	97.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4