5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene

C26H22O5S2 — CID 139724883

IUPAC5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene
SMILESCc1cc(S(=O)(=O)c2ccccc2)cc(C)c1Oc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22O5S2/c1-19-17-25(33(29,30)23-11-7-4-8-12-23)18-20(2)26(19)31-21-13-15-24(16-14-21)32(27,28)22-9-5-3-6-10-22/h3-18H,1-2H3
InChIKeyNIPLRVDGNWCIBM-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.76
Rot. Bonds6

About 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene

5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene (PubChem CID 139724883) has the molecular formula C26H22O5S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene
PubChem CID139724883
Molecular FormulaC26H22O5S2
Molecular Weight478.59 g/mol
Exact Mass478.09
IUPAC Name5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene
SMILESCc1cc(S(=O)(=O)c2ccccc2)cc(C)c1Oc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22O5S2/c1-19-17-25(33(29,30)23-11-7-4-8-12-23)18-20(2)26(19)31-21-13-15-24(16-14-21)32(27,28)22-9-5-3-6-10-22/h3-18H,1-2H3
InChIKeyNIPLRVDGNWCIBM-UHFFFAOYSA-N
XLogP5.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene?
The IUPAC name of 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene (CID 139724883) is 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene.
What is the SMILES notation for 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene?
The canonical SMILES for 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene is Cc1cc(S(=O)(=O)c2ccccc2)cc(C)c1Oc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene?
The InChIKey is NIPLRVDGNWCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5S2/c1-19-17-25(33(29,30)23-11-7-4-8-12-23)18-20(2)26(19)31-21-13-15-24(16-14-21)32(27,28)22-9-5-3-6-10-22/h3-18H,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene?
5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene has a molecular weight of 478.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-[4-(benzenesulfonyl)phenoxy]-1,3-dimethylbenzene is sourced from PubChem (CID 139724883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).