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52514-04-2

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Basic Information
CAS No.: 52514-04-2
Name: 2-[(1-OXO-9Z-OCTADECENYL)AMINO]-ETHANESULFONIC ACID
Molecular Structure:
Molecular Structure of 52514-04-2 (2-[(1-OXO-9Z-OCTADECENYL)AMINO]-ETHANESULFONIC ACID)
Formula: C20H39NO4S
Molecular Weight: 389.6
Synonyms: Ethanesulfonic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]amino]-;
EINECS: 257-985-7
Density: 1.034g/cm3
PSA: 91.85000
LogP: 6.49960
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Specification

The 2-[[(Z)-Octadec-9-enoyl]amino]ethanesulfonic acid, with the CAS registry number 52514-04-2, is also known as Ethanesulfonic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]amino]-. Its EINECS registry number is 257-985-7. This chemical's molecular formula is C20H39NO4S and molecular weight is 389.593. What's more, its systematic name is called 2-[(9Z)-Octadec-9-enoylamino]ethanesulfonic acid.

Physical properties about 2-[[(Z)-Octadec-9-enoyl]amino]ethanesulfonic acid are: (1)ACD/LogP: 5.13; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 1.75; (6)ACD/BCF (pH 7.4): 1.49; (7)ACD/KOC (pH 5.5): 5.52; (8)ACD/KOC (pH 7.4): 4.69; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 108.68 cm3; (15)Molar Volume: 376.7 cm3; (16)Surface Tension: 40 dyne/cm; (17)Density: 1.034 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCS(=O)(=O)O)CCCCCCC\C=C/CCCCCCCC
(2) InChI: InChI=1/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-
(3) InChIKey: KOGRJTUIKPMZEJ-KTKRTIGZBU