1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene

C17H20O2S — CID 69140241

IUPAC1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C17H20O2S/c1-13-10-11-16(15(12-13)17(2,3)4)20(18,19)14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyQCVFXSYATGTYPL-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.13
Rot. Bonds2

About 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene

1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene (PubChem CID 69140241) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene
PubChem CID69140241
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C17H20O2S/c1-13-10-11-16(15(12-13)17(2,3)4)20(18,19)14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyQCVFXSYATGTYPL-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene?
The IUPAC name of 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene (CID 69140241) is 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene is Cc1ccc(S(=O)(=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene?
The InChIKey is QCVFXSYATGTYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-13-10-11-16(15(12-13)17(2,3)4)20(18,19)14-8-6-5-7-9-14/h5-12H,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene?
1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene has a molecular weight of 288.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene is sourced from PubChem (CID 69140241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).