1-tert-butylsulfonyl-4-propylbenzene

C13H20O2S — CID 20680785

IUPAC1-tert-butylsulfonyl-4-propylbenzene
SMILESCCCc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C13H20O2S/c1-5-6-11-7-9-12(10-8-11)16(14,15)13(2,3)4/h7-10H,5-6H2,1-4H3
InChIKeyQPMLDNGZEUDDRV-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.21
Rot. Bonds3

About 1-tert-butylsulfonyl-4-propylbenzene

1-tert-butylsulfonyl-4-propylbenzene (PubChem CID 20680785) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-propylbenzene.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-propylbenzene
PubChem CID20680785
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-tert-butylsulfonyl-4-propylbenzene
SMILESCCCc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C13H20O2S/c1-5-6-11-7-9-12(10-8-11)16(14,15)13(2,3)4/h7-10H,5-6H2,1-4H3
InChIKeyQPMLDNGZEUDDRV-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfonyl-4-[3-(4-fluorophenyl)sulfonyl-3-methylbutyl]benzene
CID 167146323
N-(2-methylbutan-2-yl)-4-propylbenzenesulfonamide
CID 19682071
N-iodo-4-propylbenzenesulfonamide
CID 143564822
1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
(2R,3R)-2-amino-3-hydroxy-2-(4-propylphenyl)sulfonylbutanamide
CID 154238727
N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
CID 61126681
N-(1-amino-4,4-dimethylpentan-3-yl)-4-propylbenzenesulfonamide
CID 106357501
N-[4-(tert-butylsulfamoyl)phenyl]-4-propylbenzenesulfonamide
CID 17380992
N-(2-hydroxy-2-methylbutyl)-4-propylbenzenesulfonamide
CID 65112900
N-(2-ethylbutyl)-4-propylbenzenesulfonamide
CID 115613302
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
N-methoxy-N-methyl-4-propylbenzenesulfonamide
CID 60660891

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-propylbenzene?
The IUPAC name of 1-tert-butylsulfonyl-4-propylbenzene (CID 20680785) is 1-tert-butylsulfonyl-4-propylbenzene.
What is the SMILES notation for 1-tert-butylsulfonyl-4-propylbenzene?
The canonical SMILES for 1-tert-butylsulfonyl-4-propylbenzene is CCCc1ccc(S(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butylsulfonyl-4-propylbenzene?
The InChIKey is QPMLDNGZEUDDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-5-6-11-7-9-12(10-8-11)16(14,15)13(2,3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-tert-butylsulfonyl-4-propylbenzene?
1-tert-butylsulfonyl-4-propylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-propylbenzene is sourced from PubChem (CID 20680785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).