2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid

C23H26O10S — CID 87269973

IUPAC2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(C(OC(C)=O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C23H26O10S/c1-14(24)33-22(23(25)26)18-10-15(6-7-19(18)30-3)13-34(27,28)9-8-17-20(31-4)11-16(29-2)12-21(17)32-5/h6-12,22H,13H2,1-5H3,(H,25,26)/b9-8+
InChIKeyOVXKGVBNIRAYRF-CMDGGOBGSA-N
MW494.52 g/mol
LogP3.00
Rot. Bonds11

About 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid

2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid (PubChem CID 87269973) has the molecular formula C23H26O10S and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid
PubChem CID87269973
Molecular FormulaC23H26O10S
Molecular Weight494.52 g/mol
Exact Mass494.12
IUPAC Name2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(C(OC(C)=O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C23H26O10S/c1-14(24)33-22(23(25)26)18-10-15(6-7-19(18)30-3)13-34(27,28)9-8-17-20(31-4)11-16(29-2)12-21(17)32-5/h6-12,22H,13H2,1-5H3,(H,25,26)/b9-8+
InChIKeyOVXKGVBNIRAYRF-CMDGGOBGSA-N
XLogP3.00
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid with MolForge

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Related Compounds

[carboxy-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]methyl]-triethylazanium
CID 87270173
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
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-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 173069331
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
CID 87201914
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
CID 72968130
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid?
The IUPAC name of 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid (CID 87269973) is 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(C(OC(C)=O)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid?
The InChIKey is OVXKGVBNIRAYRF-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H26O10S/c1-14(24)33-22(23(25)26)18-10-15(6-7-19(18)30-3)13-34(27,28)9-8-17-20(31-4)11-16(29-2)12-21(17)32-5/h6-12,22H,13H2,1-5H3,(H,25,26)/b9-8+.
What are the key properties of 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid?
2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid has a molecular weight of 494.52 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid is sourced from PubChem (CID 87269973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).