Basic information
- CAS
51097-52-0- Standard SMILES
O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1- InChIKey
ZZCGIOXIFVEBPK-UHFFFAOYSA-N- Molecular formula
- C12H14O9S
- Average molar mass
- 334.3 g/mol
- Monoisotopic mass
- 334.03585319
Names & identifiers
- Preferred name
- Bis(2-hydroxyethyl) 5-sulfoisophthalic acid
- IUPAC
- 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid
Names & synonyms
Bis(2-hydroxyethyl) 5-sulfoisophthalic acidUNII-40R6Q5NKLO40R6Q5NKLO51097-52-01,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-bis(2-hydroxyethyl) esterSulfo-1,3-benzenedicarboxylic acid, 1,3-bis(2-hydroxyethyl) ester, 5-SCHEMBL3846745bis(2-hydroxyethyl) 5-sulfoisophthalateQ27258353
Database identifiers
- CAS
51097-52-0- PubChem CID
- 90341
- UNII
- 40R6Q5NKLO
- Nikkaji
- J1.505.838B
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 453
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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