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Showing structure for FDB023245 (2-Hydroxyethanesulfonate)
Mrv1652312111717162D 7 6 0 0 0 0 999 V2000 25.0343 -8.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.3198 -9.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1777 -8.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6218 -8.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4468 -9.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7488 -8.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4633 -8.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > <DATABASE_ID> FDB023245 > <DATABASE_NAME> foodb > <SMILES> OCCS(O)(=O)=O > <INCHI_IDENTIFIER> InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) > <INCHI_KEY> SUMDYPCJJOFFON-UHFFFAOYSA-N > <FORMULA> C2H6O4S > <MOLECULAR_WEIGHT> 126.132 > <EXACT_MASS> 125.99867937 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 13 > <JCHEM_AVERAGE_POLARIZABILITY> 10.432092149920027 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-hydroxyethane-1-sulfonic acid > <ALOGPS_LOGP> -2.17 > <JCHEM_LOGP> -2.909391904223454 > <ALOGPS_LOGS> -0.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.11989502666312 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.443707513577011 > <JCHEM_PKA_STRONGEST_BASIC> -2.8786483116308847 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 22.947599999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.03e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> sodium isethionate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB023245 (2-Hydroxyethanesulfonate)