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Ethanesulfonic acid,2-(cyclohexylamino)-, sodium salt (1:1) (3076-05-9)

Identification
Name:Ethanesulfonic acid,2-(cyclohexylamino)-, sodium salt (1:1)
Synonyms:Ethanesulfonicacid, 2-(cyclohexylamino)-, monosodium salt (9CI);Taurine, N-cyclohexyl-, sodiumsalt (7CI,8CI);Sodium N-cyclohexyltaurinate;2-(Cyclohexylamino)ethanesulfonic acid;
CAS:3076-05-9
EINECS: 221-352-3
Molecular Formula: C8H16NNaO3S
Molecular Weight: 229.27
InChI: InChI=1/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1
Molecular Structure: (C8H16NNaO3S) Ethanesulfonicacid, 2-(cyclohexylamino)-, monosodium salt (9CI);Taurine, N-cyclohexyl-, sodiumsalt (...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:1.23g/cm3
Specification:

The cas register number of Sodium 2-(cyclohexylamino)ethanesulphonate is 3076-05-9. It also can be called as 2-(Cyclohexylamino)ethanesulfonic acid and the Systematic name about this chemical is sodium 2-(cyclohexylamino)ethanesulfonate.

Physical properties about Sodium 2-(cyclohexylamino)ethanesulphonate are: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.67; (4)ACD/LogD (pH 7.4): -2.67; (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: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.99Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CCNC1CCCCC1
(2)InChI: InChI=1/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1
(3)InChIKey: TXWKJOVDGFRVOG-REWHXWOFAR
(4)Std. InChI: InChI=1S/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1
(5)Std. InChIKey: TXWKJOVDGFRVOG-UHFFFAOYSA-M

Flash Point: °C
Storage Temperature: Store at RT.
Safety Data
 

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