Basic information
- CAS
122665-70-7- Standard SMILES
CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1- InChIKey
ANWIGCCRMNYDJN-UHFFFAOYSA-N- Molecular formula
- C12H16ClNO5S
- Average molar mass
- 321.78 g/mol
- Monoisotopic mass
- 321.0437715
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-((2-Chloroethyl) (2-mesyloxyethyl)amino)benzoic acid
- IUPAC
- 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]benzoic acid
- English name
- 4-((2-Chloroethyl) (2-mesyloxyethyl)amino)benzoic acid
- Molecular formula
- C12H16ClNO5S
- Molecular weight
- 321.77714
Names & synonyms
122665-70-74-Cema-benzoic acid4-((2-Chloroethyl) (2-mesyloxyethyl)amino)benzoic acidDTXSID70153673RefChem:96841DTXCID60761644-((2-Chloroethyl)(2-((methylsulfonyl)oxy)ethyl)amino)benzoic acid4-[(2-Chloroethyl)[2-[(methylsulfonyl)oxy]ethyl]amino]benzoic acid4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]benzoic acidCHEMBL12644SCHEMBL1066049PD069136
Show more names
4-[(2-chloroethyl)(2-mesyloxyethyl)amino] benzoic acid4-[(2-Chloroethyl){2-[(methanesulfonyl)oxy]ethyl}amino]benzoic acidBenzoic acid, 4-((2-chloroethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-
Database identifiers
- CAS
122665-70-7- PubChem CID
- 129762
- DTXSID
DTXSID70153673- ChEMBL
CHEMBL12644- Nikkaji
- J445.074D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 401
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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