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39315-52-1

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Basic Information
CAS No.: 39315-52-1
Name: sodium (3,6or3,7)-bis(1,1-dimethylethyl)naphthalene-1-sulphonate
Molecular Structure:
Molecular Structure of 39315-52-1 (sodium (3,6or3,7)-bis(1,1-dimethylethyl)naphthalene-1-sulphonate)
Formula: C18H24NaO3S
Molecular Weight: 343.4356
Synonyms: 3,6-Di-tert-butyl-1-naphthalenesulfonicacid sodium salt mixture with 3,7-di-tert-butyl-1-naphthalenesulfonic acidsodium salt;Dibunate sodium;
EINECS: 254-412-2
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    3,7-di-tert-Butyl-1-naphthalenesulfonic acid sodium salt

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    39315-52-1

    1-Naphthalenesulfonicacid, 3,6(or 3,7)-bis(1,1-dimethylethyl)-, sodium salt (9CI)

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Specification

The 1-Naphthalenesulfonicacid, 3,6(or 3,7)-bis(1,1-dimethylethyl)-, sodium salt (9CI), with CAS registry number 39315-52-1, belongs to the following product category: Organics. It has the systematic name of 1-naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-, sodium salt. And the chemical formula of this chemical is C18H24NaO3S. What's more, its EINECS is 254-412-2.

Physical properties of 1-Naphthalenesulfonicacid, 3,6(or 3,7)-bis(1,1-dimethylethyl)-, sodium salt (9CI): (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 1.88; (6)ACD/BCF (pH 7.4): 1.35; (7)ACD/KOC (pH 5.5): 6.08; (8)ACD/KOC (pH 7.4): 4.38; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.75 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=S(=O)(O)c1c2c(ccc1C(C)(C)C)cc(cc2)C(C)(C)C
(2)InChI: InChI=1/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1
(3)InChIKey: XYEXKDCAGSHWSD-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1
(5)Std. InChIKey: XYEXKDCAGSHWSD-UHFFFAOYSA-N