4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid

C26H28O10S2 — CID 173046610

IUPAC4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(-c3cc(OC)ccc3S(=O)(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H28O10S2/c1-32-18-7-9-26(38(29,30)31)22(13-18)21-12-17(6-8-23(21)34-3)16-37(27,28)11-10-20-24(35-4)14-19(33-2)15-25(20)36-5/h6-15H,16H2,1-5H3,(H,29,30,31)
InChIKeyCDYGTSNVRYNKNB-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.23
Rot. Bonds11

About 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid

4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid (PubChem CID 173046610) has the molecular formula C26H28O10S2 and a molecular weight of 564.63 g/mol. Its IUPAC name is 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid
PubChem CID173046610
Molecular FormulaC26H28O10S2
Molecular Weight564.63 g/mol
Exact Mass564.11
IUPAC Name4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(-c3cc(OC)ccc3S(=O)(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H28O10S2/c1-32-18-7-9-26(38(29,30)31)22(13-18)21-12-17(6-8-23(21)34-3)16-37(27,28)11-10-20-24(35-4)14-19(33-2)15-25(20)36-5/h6-15H,16H2,1-5H3,(H,29,30,31)
InChIKeyCDYGTSNVRYNKNB-UHFFFAOYSA-N
XLogP4.23
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2,4-dinitrobenzenesulfonic acid
CID 87269951
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
1,2,3-trimethoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]benzene
CID 74057519
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
CID 87201914
2-hydroxy-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2-methylpropanamide
CID 10345049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
CID 72968130

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid?
The IUPAC name of 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid (CID 173046610) is 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid is COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(-c3cc(OC)ccc3S(=O)(=O)O)c2)c(OC)c1.
What is the InChIKey of 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid?
The InChIKey is CDYGTSNVRYNKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O10S2/c1-32-18-7-9-26(38(29,30)31)22(13-18)21-12-17(6-8-23(21)34-3)16-37(27,28)11-10-20-24(35-4)14-19(33-2)15-25(20)36-5/h6-15H,16H2,1-5H3,(H,29,30,31).
What are the key properties of 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid?
4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid has a molecular weight of 564.63 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 173046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).