1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene

C26H22O4S — CID 3018101

IUPAC1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H22O4S/c27-31(28,25-15-11-23(12-16-25)29-19-21-7-3-1-4-8-21)26-17-13-24(14-18-26)30-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyLLHLLWGYOABZJN-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.68
Rot. Bonds8

About 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene

1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene (PubChem CID 3018101) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene
PubChem CID3018101
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Name1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H22O4S/c27-31(28,25-15-11-23(12-16-25)29-19-21-7-3-1-4-8-21)26-17-13-24(14-18-26)30-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyLLHLLWGYOABZJN-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene?
The IUPAC name of 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene (CID 3018101) is 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene.
What is the SMILES notation for 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene?
The canonical SMILES for 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene is O=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene?
The InChIKey is LLHLLWGYOABZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4S/c27-31(28,25-15-11-23(12-16-25)29-19-21-7-3-1-4-8-21)26-17-13-24(14-18-26)30-20-22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene?
1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene has a molecular weight of 430.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-4-(4-phenylmethoxyphenyl)sulfonylbenzene is sourced from PubChem (CID 3018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).