1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene

C18H18O2S — CID 163212956

IUPAC1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C18H18O2S/c1-18(2,3)16-9-11-17(12-10-16)21(19,20)14-13-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeySCHWFODIBDRGLP-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.77
Rot. Bonds1

About 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene

1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene (PubChem CID 163212956) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene
PubChem CID163212956
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C18H18O2S/c1-18(2,3)16-9-11-17(12-10-16)21(19,20)14-13-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeySCHWFODIBDRGLP-UHFFFAOYSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene?
The IUPAC name of 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene (CID 163212956) is 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene is CC(C)(C)c1ccc(S(=O)(=O)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene?
The InChIKey is SCHWFODIBDRGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-18(2,3)16-9-11-17(12-10-16)21(19,20)14-13-15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene?
1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene has a molecular weight of 298.41 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene is sourced from PubChem (CID 163212956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).