disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate

C25H25Na2O11PS — CID 53465493

IUPACdisodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
SMILESCOc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.[Na+].[Na+]
InChIInChI=1S/C25H27O11PS.2Na/c1-16-6-11-19(12-7-16)38(29,30)36-23-18(10-13-20(31-2)25(23)35-37(26,27)28)9-8-17-14-21(32-3)24(34-5)22(15-17)33-4;;/h6-15H,1-5H3,(H2,26,27,28);;/q;2*+1/p-2/b9-8-;;
InChIKeyQUEZLTARMMFWOV-ULDSSAIZSA-L
MW610.49 g/mol
LogP-2.82
Rot. Bonds11

About disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate

disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate (PubChem CID 53465493) has the molecular formula C25H25Na2O11PS and a molecular weight of 610.49 g/mol. Its IUPAC name is disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
PubChem CID53465493
Molecular FormulaC25H25Na2O11PS
Molecular Weight610.49 g/mol
Exact Mass610.07
IUPAC Namedisodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
SMILESCOc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.[Na+].[Na+]
InChIInChI=1S/C25H27O11PS.2Na/c1-16-6-11-19(12-7-16)38(29,30)36-23-18(10-13-20(31-2)25(23)35-37(26,27)28)9-8-17-14-21(32-3)24(34-5)22(15-17)33-4;;/h6-15H,1-5H3,(H2,26,27,28);;/q;2*+1/p-2/b9-8-;;
InChIKeyQUEZLTARMMFWOV-ULDSSAIZSA-L
XLogP-2.82
TPSA152.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate with MolForge

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Related Compounds

disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
trizinc;[2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxyphenyl)ethenyl]phenyl] phosphate
CID 45268839
disodium;[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465723
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600724
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methylbenzenesulfonamide
CID 121315047
(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
CID 46850683
CID 59087049
CID 59087049
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
N-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxybenzenesulfonamide
CID 121314863

Frequently Asked Questions

What is the IUPAC name of disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
The IUPAC name of disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate (CID 53465493) is disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate.
What is the SMILES notation for disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
The canonical SMILES for disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate is COc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.[Na+].[Na+].
What is the InChIKey of disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
The InChIKey is QUEZLTARMMFWOV-ULDSSAIZSA-L. The full InChI is InChI=1S/C25H27O11PS.2Na/c1-16-6-11-19(12-7-16)38(29,30)36-23-18(10-13-20(31-2)25(23)35-37(26,27)28)9-8-17-14-21(32-3)24(34-5)22(15-17)33-4;;/h6-15H,1-5H3,(H2,26,27,28);;/q;2*+1/p-2/b9-8-;;.
What are the key properties of disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate has a molecular weight of 610.49 g/mol, XLogP of -2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate is sourced from PubChem (CID 53465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).