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| CAS No.: | 24687-42-1 |
|---|---|
| Name: | 4-mercaptobutane-1-sulphonic acid |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C4H10O3S2 |
| Molecular Weight: | 170.254 |
| Synonyms: | 4-Mercapto-1-butanesulfonicacid; |
| EINECS: | 246-412-6 |
| Density: | 1.338 g/cm3 |
| PSA: | 101.55000 |
| LogP: | 1.66500 |
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Specification
The 4-Mercapto-1-butanesulfonic acid, with the CAS registry number 24687-42-1, is also known as 4-Sulfanyl-1-butanesulfonic acid. Its EINECS registry number is 246-412-6. This chemical's molecular formula is C4H10O3S2 and molecular weight is 170.2504. What's more, its systematic name is called 4-Sulfanylbutane-1-sulfonic acid.
Physical properties about 4-Mercapto-1-butanesulfonic acid are: (1)ACD/LogP: -0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.93; (4)ACD/LogD (pH 7.4): -4.1; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.05 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 38.76 cm3; (15)Molar Volume: 127.1 cm3; (16)Surface Tension: 52.9 dyne/cm; (17)Density: 1.338 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)CCCCS
(2) InChI: InChI=1/C4H10O3S2/c5-9(6,7)4-2-1-3-8/h8H,1-4H2,(H,5,6,7)
(3) InChIKey: ISOQNEPBGIJCLU-UHFFFAOYAY