1-tert-butylsulfonyl-4-phenylbenzene

C16H18O2S — CID 726434

IUPAC1-tert-butylsulfonyl-4-phenylbenzene
SMILESCC(C)(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18O2S/c1-16(2,3)19(17,18)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyUFJRBWSXFXJTHI-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.93
Rot. Bonds2

About 1-tert-butylsulfonyl-4-phenylbenzene

1-tert-butylsulfonyl-4-phenylbenzene (PubChem CID 726434) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-phenylbenzene.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-phenylbenzene
PubChem CID726434
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name1-tert-butylsulfonyl-4-phenylbenzene
SMILESCC(C)(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18O2S/c1-16(2,3)19(17,18)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyUFJRBWSXFXJTHI-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butylsulfonyl-4-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-phenylbenzene?
The IUPAC name of 1-tert-butylsulfonyl-4-phenylbenzene (CID 726434) is 1-tert-butylsulfonyl-4-phenylbenzene.
What is the SMILES notation for 1-tert-butylsulfonyl-4-phenylbenzene?
The canonical SMILES for 1-tert-butylsulfonyl-4-phenylbenzene is CC(C)(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-tert-butylsulfonyl-4-phenylbenzene?
The InChIKey is UFJRBWSXFXJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-16(2,3)19(17,18)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-4-phenylbenzene?
1-tert-butylsulfonyl-4-phenylbenzene has a molecular weight of 274.38 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-phenylbenzene is sourced from PubChem (CID 726434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).