Name: 3,3'-Dithiobis(sulfosuccinimidylpropionate)
SKU: 81069-02-5

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Basic Information

Molecular Structure:
CAS No.:	81069-02-5
Name:	3,3'-Dithiobis(sulfosuccinimidylpropionate)
Article Data:	2

Formula:	C₁₄H₁₆N₂O₁₄S₄
Molecular Weight:	564.55
Synonyms:	3,3-dithiobis(sulfosuccinimidyl propionate);1-[3-[2-(2,5-dioxo-3-sulfo-pyrrolidin-1-yl)oxycarbonylethyldisulfanyl]propanoyloxy]-2,5-dioxo-pyrrolidine-3-sulfonic acid;DTSSP;3-Pyrrolidinesulfonic acid, 1,1-(dithiobis((1-oxo-3,1-propanediyl)oxy))bis(2,5-dioxo-;Dtbssp;
Density:	1.94 g/cm³
Safety:	26-36
PSA:	303.46000
LogP:	0.13240

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Specification

The CAS register number of 3,3'-Dithiobis(sulfosuccinimidylpropionate) is 81069-02-5. It also can be called as 3-Pyrrolidinesulfonic acid, 1,1'-(dithiobis((1-oxo-3,1-propanediyl)oxy))bis(2,5-dioxo- and the systematic name about this chemical is 1,1'-{disulfanediylbis[(1-oxopropane-3,1-diyl)oxy]}bis(2,5-dioxopyrrolidine-3-sulfonic acid). The molecular formula about this chemical is C₁₄H₁₆N₂O₁₄S₄ and the molecular weight is 564.54. It belongs to the Cross Linking Reagents.

Physical properties about 3,3'-Dithiobis(sulfosuccinimidylpropionate) are: (1)ACD/LogP: -5.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -10.29; (4)ACD/LogD (pH 7.4): -10.29; (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: 16; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 281.46Å²; (13)Index of Refraction: 1.693; (14)Molar Refractivity: 111.42 cm³; (15)Molar Volume: 290.5 cm³; (16)Polarizability: 44.17x10^-24cm³; (17)Surface Tension: 114.4 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(OC(=O)CCSSCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O)C(=O)CC2S(=O)(=O)O
(2)InChI: InChI=1/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)
(3)InChIKey: VOTJUWBJENROFB-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)
(5)Std. InChIKey: VOTJUWBJENROFB-UHFFFAOYSA-N