EINECS 223-801-9

2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid

CAS: 4079-10-1

Molecular Formula	`C27H28N2O9S`
Molecular Weight	556.6 g/mol
LogP	3.7
Topological Polar Surface Area	191.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	11
Rotatable Bonds	10
Exact Mass	556.15155
Heavy Atoms	39
Complexity	938.0

Chemical Identifiers

CAS Number	4079-10-1
SMILES	`CC1=CC(=CC(=C1O)NCC(=O)O)CC2(C3=CC=CC=C3S(=O)(=O)O2)CC4=CC(=C(C(=C4)C)O)NCC(=O)O`
InChIKey	`XLKKIJLSRAOTHH-UHFFFAOYSA-N`

📖 Product Overview

EINECS 223-801-9 (CAS: 4079-10-1) is a chemical compound with molecular formula C27H28N2O9S and molecular weight 556.6 g/mol. Its IUPAC systematic name is 2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid. LogP 3.7 Topological Polar Surface Area 191.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 11 Rotatable Bonds 10 Exact Mass 556.15155 Heavy Atoms 39 Complexity 938.0 InChI Key: XLKKIJLSRAOTHH-UHFFFAOYSA-N. SMILES: CC1=CC(=CC(=C1O)NCC(=O)O)CC2(C3=CC=CC=C3S(=O)(=O)O2)CC4=CC(=C(C(=C4)C)O)NCC(=O)O.

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