1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane

C28H38O3S — CID 155721797

IUPAC1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
SMILESCC.CC.O=S(=O)(CCCCCc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C24H26O3S.2C2H6/c25-28(26,24-13-7-2-8-14-24)19-9-3-6-10-21-15-17-23(18-16-21)27-20-22-11-4-1-5-12-22;2*1-2/h1-2,4-5,7-8,11-18H,3,6,9-10,19-20H2;2*1-2H3
InChIKeyAJNPGNYEMBRMRD-UHFFFAOYSA-N
MW454.68 g/mol
LogP7.50
Rot. Bonds10

About 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane

1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane (PubChem CID 155721797) has the molecular formula C28H38O3S and a molecular weight of 454.68 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
PubChem CID155721797
Molecular FormulaC28H38O3S
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Name1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
SMILESCC.CC.O=S(=O)(CCCCCc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C24H26O3S.2C2H6/c25-28(26,24-13-7-2-8-14-24)19-9-3-6-10-21-15-17-23(18-16-21)27-20-22-11-4-1-5-12-22;2*1-2/h1-2,4-5,7-8,11-18H,3,6,9-10,19-20H2;2*1-2H3
InChIKeyAJNPGNYEMBRMRD-UHFFFAOYSA-N
XLogP7.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
lithium 3-(4-phenylmethoxyphenyl)propan-1-olate
CID 70590872
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
N-(methylsulfamoyl)-3-(4-phenylmethoxyphenyl)propan-1-amine
CID 110612296
1-(3-fluoropropyl)-4-phenylmethoxybenzene
CID 83932928
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane?
The IUPAC name of 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane (CID 155721797) is 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane.
What is the SMILES notation for 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane?
The canonical SMILES for 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane is CC.CC.O=S(=O)(CCCCCc1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane?
The InChIKey is AJNPGNYEMBRMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S.2C2H6/c25-28(26,24-13-7-2-8-14-24)19-9-3-6-10-21-15-17-23(18-16-21)27-20-22-11-4-1-5-12-22;2*1-2/h1-2,4-5,7-8,11-18H,3,6,9-10,19-20H2;2*1-2H3.
What are the key properties of 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane?
1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane has a molecular weight of 454.68 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane is sourced from PubChem (CID 155721797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).