CAS 616-83-1|4-methyl-3-nitrobenzenesulfonyl chloride|4-methyl-3-nitrobenzene-1-sulfonyl chloride|4-Methyl-3-nitrobenzene-1-sulphonyl chloride|2-Nitrotoluene-4-sulfonyl chloride|4-甲基-3-硝基苯磺酰...

General Information

Structure

Molecular Formula

C₇H₆ClNO₄S

Molecular Mass

235.64484

Exact Mass

234.97060636

Charge

InChI

InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3

InChIKey

OQFYBGANSUNUAO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(ccc1C)S(=O)(=O)Cl

Isomeric Smiles

c1(c(cc(cc1)S(=O)(=O)Cl)[N+](=O)[O-])C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3729544

LogD (pH = 7.4)

2.3729544

Log P

2.3729544

Molar Refractivity

51.6139

Polarizability

20.193888

Polar Surface Area

77.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-methyl-3-nitrobenzenesulfonyl chloride

IUPAC name

4-methyl-3-nitrobenzene-1-sulfonyl chloride

Synonyms

4-Methyl-3-nitrobenzene-1-sulphonyl chloride2-Nitrotoluene-4-sulfonyl chloride4-甲基-3-硝基苯磺酰氯4-Methyl-3-nitrobenzenesulfonyl chloride4-Methyl-3-nitrobenzene-1-sulfonyl chloride3-Nitro-p-toluenesulfonyl chloride4-Methyl-3-nitrobenzenesulfonyl Chloride

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Beilstein Number