Sodium 3-nitrobenzenesulphonate

The Benzenesulfonic acid,3-nitro-, sodium salt (1:1), with the CAS registry number 127-68-4 and EINECS registry number 204-857-3, has the systematic name of sodium 3-nitrobenzenesulfonate. It is a kind of white crystalline solid, and belongs to the following product categoreis: Intermediates of Dyes and Pigments; Benzene derivatives; Organics; Organic acids. And the molecular formula of this chemical is C₆H₅NNaO₅S. What's more, it is usually used as catalyst, and it also used in organic synthesis and dye industry.

The physical properties of Benzenesulfonic acid,3-nitro-, sodium salt (1:1) are as followings: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.81; (4)ACD/LogD (pH 7.4): -2.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 108.57 Å².

Preparation of Benzenesulfonic acid,3-nitro-, sodium salt (1:1): Industrially, it is prepared by the sulfonation and neutralization of nitrobenzene. And the consumption of raw materials are: Benzene (98%) 400kg/t, sulfuric acid (98%) 550kg/t, nitric acid (98%) 390kg/t, liquid caustic soda (30%) 500kg/t, fuming sulfuric acid (containing SO₃20%) 410kg/t, lime milk 550kg/t, soda ash (95%) 30kg/t.
(1)  C₆H₅NO₂+H₂SO₄^.SO₃→C₆H₆SO₅S+H₂SO₄      (2)  RC₆H₄SO₃H+NaOH→C₆H₅NNaO₅S+H₂O

You should be cautious while dealing with this chemical. It irritates to eyes, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable gloves to avoid contacting with skin, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=S([O-])(=O)c1cc([N+]([O-])=O)ccc1
(2)InChI: InChI=1/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
(3)InChIKey: LJRGBERXYNQPJI-REWHXWOFAM

The toxicity data is as follows: