Basic information
- CAS
200806-94-6- Standard SMILES
Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1- InChIKey
KKOZKXBAPIYWAT-UHFFFAOYSA-N- Molecular formula
- C12H15NO6S
- Average molar mass
- 301.32 g/mol
- Monoisotopic mass
- 301.06200837
Names & identifiers
- Preferred name
- 2-(Toluene-4-Sulfonylamino)-Pentanedioic Acid
- IUPAC
- 2-[(4-methylphenyl)sulfonylamino]pentanedioic acid
- English name
- N-[(4-methylphenyl)sulfonyl]glutamic acid
- Molecular formula
- C12H15NO6S
- Molecular weight
- 301.32
Names & synonyms
200806-94-62-(Toluene-4-Sulfonylamino)-Pentanedioic Acid2-[(4-methylphenyl)sulfonylamino]pentanedioic acidn-[(4-methylphenyl)sulfonyl]glutamic acid2-(4-methylbenzenesulfonamido)pentanedioic acidMFCD004272132-(4-Methylphenylsulfonamido)pentanedioic acid(2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioic acidNSC400394N-(4-Methylbenzene-1-sulfonyl)glutamic acid2-(p-tolylsulfonylamino)pentanedioic acidUNII-2HXU3N9FF3
Show more names
Glutamic acid, N-[(4-methylphenyl)sulfonyl]-
CBDivE_003035SCHEMBL697840DTXSID901322397ALBB-031654NSC109186NSC164905AKOS001569899AKOS016193779
Database identifiers
- CAS
200806-94-6、4816-80-2- PubChem CID
- 98347
- DTXSID
DTXSID901322397- Nikkaji
- J209.449E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Melting point
- 172.5 °C · 172.5 °C
- Boiling point
- 534.2 · 534.2±60.0 °C(Predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.10(Predicted)
Chemistry & industry
Suppliers2 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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