2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Sulfonic acids

Organic compounds

Organic acids and derivatives

Sulfonic acids and derivatives

Sulfonic acids

Calculated Property

kind Value Source
logP -2.3 ALOGPS
logS -0.98 ALOGPS
Water Solubility 2.40e+01 g/l ALOGPS
logP -4.5 ChemAxon
IUPAC Name 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid ChemAxon
Traditional IUPAC Name tes (buffer) ChemAxon
Molecular Weight 229.251 ChemAxon
Monoisotopic Weight 229.062007907 ChemAxon
SMILES OCC(CO)(CO)NCCS(O)(=O)=O ChemAxon
Molecular Formula C6H15NO6S ChemAxon
InChI InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) ChemAxon
InChIKey InChIKey=JOCBASBOOFNAJA-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 127.09 ChemAxon
Refractivity 47.82 ChemAxon
Polarizability 21.22 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) -1.5 ChemAxon
pKa (strongest basic) 8.06 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Complement C1s subcomponent : in Human