4-(4-phenylbutylsulfonyl)butylbenzene

C20H26O2S — CID 70468291

IUPAC4-(4-phenylbutylsulfonyl)butylbenzene
SMILESO=S(=O)(CCCCc1ccccc1)CCCCc1ccccc1
InChIInChI=1S/C20H26O2S/c21-23(22,17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2
InChIKeyAKKICNWMKNWVSS-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.45
Rot. Bonds10

About 4-(4-phenylbutylsulfonyl)butylbenzene

4-(4-phenylbutylsulfonyl)butylbenzene (PubChem CID 70468291) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 4-(4-phenylbutylsulfonyl)butylbenzene.

Molecular Properties

Compound Name4-(4-phenylbutylsulfonyl)butylbenzene
PubChem CID70468291
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name4-(4-phenylbutylsulfonyl)butylbenzene
SMILESO=S(=O)(CCCCc1ccccc1)CCCCc1ccccc1
InChIInChI=1S/C20H26O2S/c21-23(22,17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2
InChIKeyAKKICNWMKNWVSS-UHFFFAOYSA-N
XLogP4.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutane-1-sulfonyl chloride
CID 13237419
6-phenylhexane-1-sulfonamide
CID 67179834
10-phenyldecane-1-sulfonic acid
CID 58984189
4-phenylbutylbenzene
CID 141301927
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
3-(2-ethoxyethylsulfonyl)propylbenzene
CID 78832413
3-but-2-enylsulfonylpropylbenzene
CID 76865479
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
CID 151959580
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutylsulfonyl)butylbenzene?
The IUPAC name of 4-(4-phenylbutylsulfonyl)butylbenzene (CID 70468291) is 4-(4-phenylbutylsulfonyl)butylbenzene.
What is the SMILES notation for 4-(4-phenylbutylsulfonyl)butylbenzene?
The canonical SMILES for 4-(4-phenylbutylsulfonyl)butylbenzene is O=S(=O)(CCCCc1ccccc1)CCCCc1ccccc1.
What is the InChIKey of 4-(4-phenylbutylsulfonyl)butylbenzene?
The InChIKey is AKKICNWMKNWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c21-23(22,17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2.
What are the key properties of 4-(4-phenylbutylsulfonyl)butylbenzene?
4-(4-phenylbutylsulfonyl)butylbenzene has a molecular weight of 330.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutylsulfonyl)butylbenzene is sourced from PubChem (CID 70468291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).