Basic information
- CAS
23563-78-2- Standard SMILES
CCOC(=O)c1ccc(NCCCNCCSS(=O)(=O)O)cc1- InChIKey
UAAJQWHHGULTSL-UHFFFAOYSA-N- Molecular formula
- C14H22N2O5S2
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.09701415
Names & identifiers
- Preferred name
- Benzoic acid, p-(3-((2-mercaptoethyl)amino)propyl)amino-, ethyl ester, S-ester with hydrogen thiosulfate
- IUPAC
- 1-ethoxycarbonyl-4-[3-(2-sulfosulfanylethylamino)propylamino]benzene
- English name
- 4-[[3-[[2-(Sulfothio)ethyl]amino]propyl]amino]benzoic acid 1-ethyl ester
- Molecular formula
- C14H22N2O5S2
- Molecular weight
- 362.46
Names & synonyms
23563-78-2Benzoic acid, p-(3-((2-mercaptoethyl)amino)propyl)amino-, ethyl ester, S-ester with hydrogen thiosulfateDTXSID90178161S-2-(2-(p-Ethoxycarbonylanilino)propylamino)ethyl hydrogen thiosulfateEthanethiol, 2-(3-(p-ethoxycarbonylanilino)propylamino)-, S-ester with hydrogen thiosulfateRefChem:327823DTXCID20100652ethyl 4-[(3-{[2-(sulfosulfanyl)ethyl]amino}propyl)amino]benzoate4-[[3-[[2-(Sulfothio)ethyl]amino]propyl]amino]benzoic acid 1-ethyl esterBenzoic acid, 4-[[3-[[2-(sulfothio)ethyl]amino]propyl]amino]-, 1-ethyl ester
Database identifiers
- CAS
23563-78-2- PubChem CID
- 31990
- DTXSID
DTXSID90178161- Nikkaji
- J42.044A
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 431
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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