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51458-28-7

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Basic Information
CAS No.: 51458-28-7
Name: [R(R*,R*]-2-amino-1-[p-(methylsulphonyl)phenyl]propane-1,3-diol
Article Data: 27
Molecular Structure:
Molecular Structure of 51458-28-7 ([R(R*,R*]-2-amino-1-[p-(methylsulphonyl)phenyl]propane-1,3-diol)
Formula: C10H15NO4S
Molecular Weight: 245.299
Synonyms: 1,3-Propanediol,2-amino-1-[4-(methylsulfonyl)phenyl]-, [R-(R*,R*)]-;D-(-)-threo-2-Amino-1-[4-methylsulfonyl)phenyl]-1,3-propanediol;(1R,2R)-2-Amino-1-(4-methylsulfonylphenyl)propane-1,3-diol;(R(R*,R*))-2-Amino-1-(p-(methylsulphonyl)phenyl)propane-1,3-;
EINECS: 257-216-5
Density: 1.36 g/cm3
Boiling Point: 533.8 °C at 760 mmHg
Flash Point: 276.6 °C
PSA: 109.00000
LogP: 1.22420
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Specification

The 1,3-Propanediol,2-amino-1-[4-(methylsulfonyl)phenyl]-, (1R,2R)-, with the CAS registry number 51458-28-7, is also known as (1R,2R)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol. Its EINECS number is 257-216-5. This chemical's molecular formula is C10H15NO4S and molecular weight is 245.30. What's more, its systematic name is (R(R*,R*))-2-Amino-1-(p-(methylsulphonyl)phenyl)propane-1,3-diol. 

Physical properties of 1,3-Propanediol,2-amino-1-[4-(methylsulfonyl)phenyl]-, (1R,2R)- are: (1)ACD/LogP: -1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.13; (4)ACD/LogD (pH 7.4): -2.56; (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: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 64.22 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 60.73 cm3; (15)Molar Volume: 180.3 cm3; (16)Polarizability: 24.07×10-24 cm3; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 276.6 °C; (20)Enthalpy of Vaporization: 85.24 kJ/mol; (21)Boiling Point: 533.8 °C at 760 mmHg; (22)Vapour Pressure: 3.17E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)N)O
(2)InChI: InChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1
(3)InChIKey: CIAZEFCFQFQJLB-NXEZZACHSA-N