[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene

C34H38O6S — CID 175210947

IUPAC[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene
SMILESCC(CCCS(=O)(=O)CCCC(C)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C34H38O6S/c1-33(37-29-17-7-3-8-18-29,38-30-19-9-4-10-20-30)25-15-27-41(35,36)28-16-26-34(2,39-31-21-11-5-12-22-31)40-32-23-13-6-14-24-32/h3-14,17-24H,15-16,25-28H2,1-2H3
InChIKeyGXJWQPPUJJFEFN-UHFFFAOYSA-N
MW574.74 g/mol
LogP7.71
Rot. Bonds16

About [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene

[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene (PubChem CID 175210947) has the molecular formula C34H38O6S and a molecular weight of 574.74 g/mol. Its IUPAC name is [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene.

Molecular Properties

Compound Name[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene
PubChem CID175210947
Molecular FormulaC34H38O6S
Molecular Weight574.74 g/mol
Exact Mass574.24
IUPAC Name[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene
SMILESCC(CCCS(=O)(=O)CCCC(C)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C34H38O6S/c1-33(37-29-17-7-3-8-18-29,38-30-19-9-4-10-20-30)25-15-27-41(35,36)28-16-26-34(2,39-31-21-11-5-12-22-31)40-32-23-13-6-14-24-32/h3-14,17-24H,15-16,25-28H2,1-2H3
InChIKeyGXJWQPPUJJFEFN-UHFFFAOYSA-N
XLogP7.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-phenoxybutan-1-ol
CID 59317089
(3-methyl-3-phenoxybutyl) methanesulfonate
CID 59317059
5-ethylsulfonyl-2-methyl-1-phenylpentan-2-amine
CID 65098048
2-phenoxyheptan-2-yl carbamate
CID 70560200
4-(3-phenoxypropylsulfonyl)butan-2-amine
CID 81193496
2-methyl-1-(2-phenoxyethylsulfonyl)propan-2-amine
CID 81188680
2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid
CID 91256129
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-amino-1-phenoxypropan-1-ol;sulfuric acid
CID 68548864
2,4-dimethyl-4-phenoxypentan-2-amine
CID 91544651
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid
CID 173064380

Frequently Asked Questions

What is the IUPAC name of [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene?
The IUPAC name of [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene (CID 175210947) is [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene.
What is the SMILES notation for [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene?
The canonical SMILES for [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene is CC(CCCS(=O)(=O)CCCC(C)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene?
The InChIKey is GXJWQPPUJJFEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6S/c1-33(37-29-17-7-3-8-18-29,38-30-19-9-4-10-20-30)25-15-27-41(35,36)28-16-26-34(2,39-31-21-11-5-12-22-31)40-32-23-13-6-14-24-32/h3-14,17-24H,15-16,25-28H2,1-2H3.
What are the key properties of [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene?
[5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene has a molecular weight of 574.74 g/mol, XLogP of 7.71, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4-diphenoxypentylsulfonyl)-2-phenoxypentan-2-yl]oxybenzene is sourced from PubChem (CID 175210947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).