[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C27H28O10S2 — CID 21049236

IUPAC[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESC#CCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1OC
InChIInChI=1S/C27H28O10S2/c1-7-8-15-35-22-14-11-19(16-23(22)32-2)25-24(33-3)17-21(26(34-4)27(25)37-39(6,30)31)18-9-12-20(13-10-18)36-38(5,28)29/h1,9-14,16-17H,8,15H2,2-6H3
InChIKeyKJJSUOKQKNZLEB-UHFFFAOYSA-N
MW576.65 g/mol
LogP4.13
Rot. Bonds12

About [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 21049236) has the molecular formula C27H28O10S2 and a molecular weight of 576.65 g/mol. Its IUPAC name is [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID21049236
Molecular FormulaC27H28O10S2
Molecular Weight576.65 g/mol
Exact Mass576.11
IUPAC Name[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESC#CCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1OC
InChIInChI=1S/C27H28O10S2/c1-7-8-15-35-22-14-11-19(16-23(22)32-2)25-24(33-3)17-21(26(34-4)27(25)37-39(6,30)31)18-9-12-20(13-10-18)36-38(5,28)29/h1,9-14,16-17H,8,15H2,2-6H3
InChIKeyKJJSUOKQKNZLEB-UHFFFAOYSA-N
XLogP4.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
[4-[4-(4-butoxy-3-methoxyphenyl)-2-(cyclopropylmethoxy)-5-methoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 89362103
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359
[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538675
[4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 21049199
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538334
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
CID 21049212

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 21049236) is [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is C#CCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1OC.
What is the InChIKey of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is KJJSUOKQKNZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O10S2/c1-7-8-15-35-22-14-11-19(16-23(22)32-2)25-24(33-3)17-21(26(34-4)27(25)37-39(6,30)31)18-9-12-20(13-10-18)36-38(5,28)29/h1,9-14,16-17H,8,15H2,2-6H3.
What are the key properties of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 576.65 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).