Butanedioic acid,2-sulfo-, 1,4-dicyclohexyl ester, sodium salt (1:1)

The Butanedioic acid,2-sulfo-, 1,4-dicyclohexyl ester, sodium salt (1:1), with the CAS registry number 23386-52-9, is also known as 1,4-Dicyclohexyl sulfobutanedioate sodium salt. Its EINECS registry number is 245-629-3. This chemical's molecular formula is C₁₆H₂₅NaO₇S and molecular weight is 384.42027. Its IUPAC name is called sodium 1,4-dicyclohexyloxy-1,4-dioxobutane-2-sulfonate. This chemical's classification code is Skin / Eye Irritant.

Physical properties of Butanedioic acid,2-sulfo-, 1,4-dicyclohexyl ester, sodium salt (1:1): (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -0.49; (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: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 115.35 Å².

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(CC1)OC(=O)CC(C(=O)OC2CCCCC2)S(=O)(=O)[O-].[Na+]
(2)InChI: InChI=1S/C16H26O7S.Na/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;/h12-14H,1-11H2,(H,19,20,21);/q;+1/p-1
(3)InChIKey: UELAIMNOXLAYRW-UHFFFAOYSA-M

The toxicity data is as follows: