1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene

C20H26O2S — CID 71561952

IUPAC1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene
SMILESCCCCCc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H26O2S/c1-5-6-7-8-18-9-11-19(12-10-18)23(21,22)20-16(3)13-15(2)14-17(20)4/h9-14H,5-8H2,1-4H3
InChIKeyHWYDJOMBMCGWCJ-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.18
Rot. Bonds6

About 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene

1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene (PubChem CID 71561952) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene
PubChem CID71561952
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene
SMILESCCCCCc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H26O2S/c1-5-6-7-8-18-9-11-19(12-10-18)23(21,22)20-16(3)13-15(2)14-17(20)4/h9-14H,5-8H2,1-4H3
InChIKeyHWYDJOMBMCGWCJ-UHFFFAOYSA-N
XLogP5.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene?
The IUPAC name of 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene (CID 71561952) is 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene.
What is the SMILES notation for 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene?
The canonical SMILES for 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene is CCCCCc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene?
The InChIKey is HWYDJOMBMCGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-5-6-7-8-18-9-11-19(12-10-18)23(21,22)20-16(3)13-15(2)14-17(20)4/h9-14H,5-8H2,1-4H3.
What are the key properties of 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene?
1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene has a molecular weight of 330.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-(4-pentylphenyl)sulfonylbenzene is sourced from PubChem (CID 71561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).