1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene

C28H34O5S — CID 154513847

IUPAC1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
SMILESCC(C)Oc1ccc(S(=O)(=O)c2ccc(OCCCCCCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C28H34O5S/c1-23(2)33-26-15-19-28(20-16-26)34(29,30)27-17-13-25(14-18-27)32-22-10-5-3-4-9-21-31-24-11-7-6-8-12-24/h6-8,11-20,23H,3-5,9-10,21-22H2,1-2H3
InChIKeyGMBGNTKZOAJGBH-UHFFFAOYSA-N
MW482.64 g/mol
LogP6.71
Rot. Bonds14

About 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene

1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene (PubChem CID 154513847) has the molecular formula C28H34O5S and a molecular weight of 482.64 g/mol. Its IUPAC name is 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
PubChem CID154513847
Molecular FormulaC28H34O5S
Molecular Weight482.64 g/mol
Exact Mass482.21
IUPAC Name1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
SMILESCC(C)Oc1ccc(S(=O)(=O)c2ccc(OCCCCCCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C28H34O5S/c1-23(2)33-26-15-19-28(20-16-26)34(29,30)27-17-13-25(14-18-27)32-22-10-5-3-4-9-21-31-24-11-7-6-8-12-24/h6-8,11-20,23H,3-5,9-10,21-22H2,1-2H3
InChIKeyGMBGNTKZOAJGBH-UHFFFAOYSA-N
XLogP6.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
1-(2-phenylpropan-2-yl)-4-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]benzene
CID 155694440
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
CID 139826992
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571

Frequently Asked Questions

What is the IUPAC name of 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene?
The IUPAC name of 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene (CID 154513847) is 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene.
What is the SMILES notation for 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene?
The canonical SMILES for 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene is CC(C)Oc1ccc(S(=O)(=O)c2ccc(OCCCCCCCOc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene?
The InChIKey is GMBGNTKZOAJGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5S/c1-23(2)33-26-15-19-28(20-16-26)34(29,30)27-17-13-25(14-18-27)32-22-10-5-3-4-9-21-31-24-11-7-6-8-12-24/h6-8,11-20,23H,3-5,9-10,21-22H2,1-2H3.
What are the key properties of 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene?
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene has a molecular weight of 482.64 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene is sourced from PubChem (CID 154513847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).