1-tert-butyl-4-cyclopropylsulfonylbenzene

C13H18O2S — CID 117031985

IUPAC1-tert-butyl-4-cyclopropylsulfonylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)10-4-6-11(7-5-10)16(14,15)12-8-9-12/h4-7,12H,8-9H2,1-3H3
InChIKeyBAMUCEUZKKRZPM-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.92
Rot. Bonds2

About 1-tert-butyl-4-cyclopropylsulfonylbenzene

1-tert-butyl-4-cyclopropylsulfonylbenzene (PubChem CID 117031985) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclopropylsulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-cyclopropylsulfonylbenzene
PubChem CID117031985
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-tert-butyl-4-cyclopropylsulfonylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)10-4-6-11(7-5-10)16(14,15)12-8-9-12/h4-7,12H,8-9H2,1-3H3
InChIKeyBAMUCEUZKKRZPM-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butylphenyl)sulfonylpiperidine;hydrochloride
CID 18538635
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589889
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908
2-(4-tert-butylphenyl)sulfonylcyclopentan-1-amine
CID 64646828
3-(4-tert-butylphenyl)sulfonyl-2-methylcyclopentan-1-amine
CID 64904901
1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
CID 166150417
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
CID 67564661
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
4-cyclopropylsulfonyl-1-methyl-2-(trifluoromethyl)benzene
CID 71114454

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-cyclopropylsulfonylbenzene?
The IUPAC name of 1-tert-butyl-4-cyclopropylsulfonylbenzene (CID 117031985) is 1-tert-butyl-4-cyclopropylsulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-4-cyclopropylsulfonylbenzene?
The canonical SMILES for 1-tert-butyl-4-cyclopropylsulfonylbenzene is CC(C)(C)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 1-tert-butyl-4-cyclopropylsulfonylbenzene?
The InChIKey is BAMUCEUZKKRZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)10-4-6-11(7-5-10)16(14,15)12-8-9-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-cyclopropylsulfonylbenzene?
1-tert-butyl-4-cyclopropylsulfonylbenzene has a molecular weight of 238.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-cyclopropylsulfonylbenzene is sourced from PubChem (CID 117031985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).