The Bicyclo[2.2.1]heptane-1-methanesulfonicacid, 7,7-dimethyl-2-oxo-, sodium salt (1:1), with the CAS registry number 34850-66-3 and EINECS registry number 252-250-7, has the systematic name of sodium (7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate. It belongs to the following product categories: Pharmaceutical Intermediates; Bicyclic Monoterpenes; Biochemistry; Terpenes. And the molecular formula of the chemical is C10H15NaO4S. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Bicyclo[2.2.1]heptane-1-methanesulfonicacid, 7,7-dimethyl-2-oxo-, sodium salt (1:1) are as followings: (1)ACD/LogP: -0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.02; (4)ACD/LogD (pH 7.4): -4.07; (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: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 79.82 Å2.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CC12C(=O)CC(CC1)C2(C)C
(2)InChI: InChI=1/C10H16O4S.Na/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h7H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1
(3)InChIKey: AWMAOFAHBPCBHJ-REWHXWOFAQ
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