Basic information
- CAS
54590-52-2- Standard SMILES
CC(O)CN.CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1- InChIKey
AVRGWAZPWHQHGN-UHFFFAOYSA-N- Molecular formula
- C21H39NO4S
- Average molar mass
- 401.6 g/mol
- Monoisotopic mass
- 401.2599799
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-dodecyl-, compd. with 1-amino-2-propanol (1:1)
- IUPAC
- 1-aminopropan-2-ol;4-dodecylbenzenesulfonic acid
Names & synonyms
54590-52-2EINECS 259-249-0DTXSID60886105RefChem:118004DTXCID0010254471-aminopropan-2-ol;4-dodecylbenzenesulfonic acidSCHEMBL28586485p-Dodecylbenzenesulphonic acid, compound with 1-aminopropan-2-ol (1:1)4-Dodecylbenzene-1-sulfonic acid--1-aminopropan-2-ol (1/1)
Database identifiers
- CAS
54590-52-2- PubChem CID
- 62085
- DTXSID
DTXSID60886105- EC Number
- 259-249-0
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 13
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 374
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-dodecyl-, compd. with 1-amino-2-propanol (1:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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