1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene

C20H26O4S — CID 2302731

IUPAC1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene
SMILESCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C20H26O4S/c1-3-5-15-23-17-7-11-19(12-8-17)25(21,22)20-13-9-18(10-14-20)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyZBRNRMJVIUSOBT-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.88
Rot. Bonds10

About 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene

1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene (PubChem CID 2302731) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene
PubChem CID2302731
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene
SMILESCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C20H26O4S/c1-3-5-15-23-17-7-11-19(12-8-17)25(21,22)20-13-9-18(10-14-20)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyZBRNRMJVIUSOBT-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene?
The IUPAC name of 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene (CID 2302731) is 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene.
What is the SMILES notation for 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene?
The canonical SMILES for 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene is CCCCOc1ccc(S(=O)(=O)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene?
The InChIKey is ZBRNRMJVIUSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-3-5-15-23-17-7-11-19(12-8-17)25(21,22)20-13-9-18(10-14-20)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene?
1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene has a molecular weight of 362.49 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(4-butoxyphenyl)sulfonylbenzene is sourced from PubChem (CID 2302731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).