[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate

C26H22O7S2 — CID 22336580

IUPAC[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc(Oc3ccc(-c4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O7S2/c1-34(27,28)32-25-15-7-21(8-16-25)19-3-11-23(12-4-19)31-24-13-5-20(6-14-24)22-9-17-26(18-10-22)33-35(2,29)30/h3-18H,1-2H3
InChIKeyJXJUIAXUVQIMSF-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.49
Rot. Bonds8

About [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate

[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate (PubChem CID 22336580) has the molecular formula C26H22O7S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
PubChem CID22336580
Molecular FormulaC26H22O7S2
Molecular Weight510.59 g/mol
Exact Mass510.08
IUPAC Name[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc(Oc3ccc(-c4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O7S2/c1-34(27,28)32-25-15-7-21(8-16-25)19-3-11-23(12-4-19)31-24-13-5-20(6-14-24)22-9-17-26(18-10-22)33-35(2,29)30/h3-18H,1-2H3
InChIKeyJXJUIAXUVQIMSF-UHFFFAOYSA-N
XLogP5.49
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate (CID 22336580) is [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2ccc(Oc3ccc(-c4ccc(OS(C)(=O)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate?
The InChIKey is JXJUIAXUVQIMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7S2/c1-34(27,28)32-25-15-7-21(8-16-25)19-3-11-23(12-4-19)31-24-13-5-20(6-14-24)22-9-17-26(18-10-22)33-35(2,29)30/h3-18H,1-2H3.
What are the key properties of [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate?
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate has a molecular weight of 510.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 22336580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).