Basic information
- CAS
6596-77-6- Standard SMILES
CCCCCCCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)O)cc1O- InChIKey
GMEWXTUITOHSIL-UHFFFAOYSA-N- Molecular formula
- C24H42O5S
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.27529561
Names & identifiers
- Preferred name
- 2,5-Dihydroxy-4-octadecylbenzenesulphonic acid
- IUPAC
- 2,5-dihydroxy-4-octadecylbenzenesulfonic acid
- English name
- 2,5-dihydroxy-4-octadecylbenzenesulphonic acid
- Molecular formula
- C24H42O5S
- Molecular weight
- 442.65
Names & synonyms
6596-77-62,5-Dihydroxy-4-octadecylbenzenesulphonic acidEINECS 229-536-52,5-dihydroxy-4-octadecylbenzene-1-sulfonic acidSCHEMBL7535622DTXSID90216173GMEWXTUITOHSIL-UHFFFAOYSA-NNS000359362,5-Dihydroxy-4-octadecylbenzenesulfonic acidBenzenesulfonic acid, 2,5-dihydroxy-4-octadecyl-
Database identifiers
- CAS
6596-77-6- PubChem CID
- 81069
- DTXSID
DTXSID90216173- EC Number
- 229-536-5
- Nikkaji
- J225.210D
Properties
Computed structural properties
- XLogP
- 10
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 18
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 502
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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