1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene

C18H28O2S — CID 10448022

IUPAC1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
SMILESCCCCCCCCC1(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H28O2S/c1-3-4-5-6-7-8-13-18(14-15-18)21(19,20)17-11-9-16(2)10-12-17/h9-12H,3-8,13-15H2,1-2H3
InChIKeyBGJGUIIZKHEVOO-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.05
Rot. Bonds9

About 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene

1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene (PubChem CID 10448022) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
PubChem CID10448022
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
SMILESCCCCCCCCC1(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H28O2S/c1-3-4-5-6-7-8-13-18(14-15-18)21(19,20)17-11-9-16(2)10-12-17/h9-12H,3-8,13-15H2,1-2H3
InChIKeyBGJGUIIZKHEVOO-UHFFFAOYSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol
CID 71420971
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10936684
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene
CID 11393248
formaldehyde;hexane;1,4-xylene
CID 143308406
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-methylphenyl)piperazine
CID 21048764

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene (CID 10448022) is 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene is CCCCCCCCC1(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene?
The InChIKey is BGJGUIIZKHEVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-3-4-5-6-7-8-13-18(14-15-18)21(19,20)17-11-9-16(2)10-12-17/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene?
1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene has a molecular weight of 308.49 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene is sourced from PubChem (CID 10448022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).