1-tert-butylsulfonyl-3-propan-2-ylbenzene

C13H20O2S — CID 155313432

IUPAC1-tert-butylsulfonyl-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C13H20O2S/c1-10(2)11-7-6-8-12(9-11)16(14,15)13(3,4)5/h6-10H,1-5H3
InChIKeyNJBUXJGXSIFQTG-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.38
Rot. Bonds2

About 1-tert-butylsulfonyl-3-propan-2-ylbenzene

1-tert-butylsulfonyl-3-propan-2-ylbenzene (PubChem CID 155313432) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butylsulfonyl-3-propan-2-ylbenzene
PubChem CID155313432
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-tert-butylsulfonyl-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C13H20O2S/c1-10(2)11-7-6-8-12(9-11)16(14,15)13(3,4)5/h6-10H,1-5H3
InChIKeyNJBUXJGXSIFQTG-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl-dimethylidene-(3-propan-2-ylphenyl)-λ6-sulfane
CID 142264931
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
CID 70069669
N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide
CID 97243584
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
N-[2-(methylamino)propyl]-3-propan-2-ylbenzenesulfonamide
CID 120824992
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene
CID 166779231
ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963
N-[(2R)-2-(ethylamino)propyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120664627
1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene
CID 126710675

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-3-propan-2-ylbenzene?
The IUPAC name of 1-tert-butylsulfonyl-3-propan-2-ylbenzene (CID 155313432) is 1-tert-butylsulfonyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butylsulfonyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butylsulfonyl-3-propan-2-ylbenzene is CC(C)c1cccc(S(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-tert-butylsulfonyl-3-propan-2-ylbenzene?
The InChIKey is NJBUXJGXSIFQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-10(2)11-7-6-8-12(9-11)16(14,15)13(3,4)5/h6-10H,1-5H3.
What are the key properties of 1-tert-butylsulfonyl-3-propan-2-ylbenzene?
1-tert-butylsulfonyl-3-propan-2-ylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-3-propan-2-ylbenzene is sourced from PubChem (CID 155313432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).