[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate

C26H22O11S4 — CID 22336466

IUPAC[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3cccc(S(=O)(=O)c4ccc(OS(C)(=O)=O)cc4)c3)cc2)cc1
InChIInChI=1S/C26H22O11S4/c1-38(27,28)36-20-8-14-24(15-9-20)40(31,32)23-12-6-19(7-13-23)35-22-4-3-5-26(18-22)41(33,34)25-16-10-21(11-17-25)37-39(2,29)30/h3-18H,1-2H3
InChIKeySTDXMEMUICKKLI-UHFFFAOYSA-N
MW638.72 g/mol
LogP3.82
Rot. Bonds10

About [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate

[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate (PubChem CID 22336466) has the molecular formula C26H22O11S4 and a molecular weight of 638.72 g/mol. Its IUPAC name is [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
PubChem CID22336466
Molecular FormulaC26H22O11S4
Molecular Weight638.72 g/mol
Exact Mass638.00
IUPAC Name[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3cccc(S(=O)(=O)c4ccc(OS(C)(=O)=O)cc4)c3)cc2)cc1
InChIInChI=1S/C26H22O11S4/c1-38(27,28)36-20-8-14-24(15-9-20)40(31,32)23-12-6-19(7-13-23)35-22-4-3-5-26(18-22)41(33,34)25-16-10-21(11-17-25)37-39(2,29)30/h3-18H,1-2H3
InChIKeySTDXMEMUICKKLI-UHFFFAOYSA-N
XLogP3.82
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
CID 170780586
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 19106016
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
1-bromo-3-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]benzene
CID 20520967
1-[4-[4-(3-bromophenoxy)phenyl]sulfonylphenoxy]-3-[4-[4-[4-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521001
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
CID 142421469
3-(4-methylphenoxy)benzenesulfonyl chloride
CID 3840556

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate?
The IUPAC name of [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate (CID 22336466) is [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate?
The canonical SMILES for [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3cccc(S(=O)(=O)c4ccc(OS(C)(=O)=O)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate?
The InChIKey is STDXMEMUICKKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O11S4/c1-38(27,28)36-20-8-14-24(15-9-20)40(31,32)23-12-6-19(7-13-23)35-22-4-3-5-26(18-22)41(33,34)25-16-10-21(11-17-25)37-39(2,29)30/h3-18H,1-2H3.
What are the key properties of [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate?
[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate has a molecular weight of 638.72 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate is sourced from PubChem (CID 22336466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).