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CAS No.: | 53535-08-3 |
---|---|
Name: | sodium 4-bromobutane-1-sulphonate |
Molecular Structure: | |
Formula: | C4H8BrNaO3S |
Molecular Weight: | 239.06329 |
Synonyms: | 1-Butanesulfonicacid, 4-bromo-, sodium salt (9CI);Sodium 4-bromobutanesulfonate; |
EINECS: | 258-614-1 |
PSA: | 65.58000 |
LogP: | 1.78750 |
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The 1-Butanesulfonic acid,4-bromo-, sodium salt (1:1), with the CAS registry number 53535-08-3, is also known as Sodium 4-bromobutanesulfonate. Its EINECS registry number is 258-614-1. This chemical's molecular formula is C4H8BrNaO3S and molecular weight is 239.06329. What's more, both its IUPAC name and systematic name are the same which is called Sodium 4-bromobutane-1-sulfonate.
Physical properties about 1-Butanesulfonic acid,4-bromo-, sodium salt (1:1) are: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.54; (4)ACD/LogD (pH 7.4): -3.72; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.75 Å2.
Uses of 1-Butanesulfonic acid,4-bromo-, sodium salt (1:1): it is used to produce other chemicals. For example, it is used to produce 4-Amino-butane-1-sulfonic acid. The reaction occurs with reagent NH4OH. The yield is 76 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)CCCCBr
(2) InChI: InChI=1/C4H9BrO3S.Na/c5-3-1-2-4-9(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1
(3) InChIKey: HBHUSBUGXYZABF-REWHXWOFAN