ISDA: 3ESD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SXC

IUPAC Name: bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=[PH](CCCc1cc2[c-]3->[Pd]([SH]C2)[SH]Cc3c1)Oc1ccccc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C21 H27 Br N O5 P Pd S2

Molecular weight: 654.871

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 12

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4
SMILES_CANONICAL	CACTVS	3.341	CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br)[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
SMILES	CACTVS	3.341	CCO[P](=O)(CCCc1cc2C[S+](C)[Pd]3(Br)[S+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCO[P@](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	CCOP(=O)(CCCc1cc2c3c(c1)C[S+]([Pd]3([S+](C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3;;/h7-10,12-13H,4-6,11,15-16H2,1-3H3;1H;/q;;+3/p-1/t28-;;/m1../s1
InChIKey	InChI	1.03	UQJAYMPWLMSAFV-QDSLRZTOSA-M