[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene

C18H28O2S — CID 10957825

IUPAC[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene
SMILESCCCC/C(=C\C(C)(C)C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O2S/c1-5-6-10-16(15-18(2,3)4)13-14-21(19,20)17-11-8-7-9-12-17/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3/b16-15+
InChIKeyXJXKRRLINVXTDC-FOCLMDBBSA-N
MW308.49 g/mol
LogP5.01
Rot. Bonds7

About [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene

[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene (PubChem CID 10957825) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene.

Molecular Properties

Compound Name[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene
PubChem CID10957825
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene
SMILESCCCC/C(=C\C(C)(C)C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28O2S/c1-5-6-10-16(15-18(2,3)4)13-14-21(19,20)17-11-8-7-9-12-17/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3/b16-15+
InChIKeyXJXKRRLINVXTDC-FOCLMDBBSA-N
XLogP5.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene?
The IUPAC name of [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene (CID 10957825) is [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene.
What is the SMILES notation for [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene?
The canonical SMILES for [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene is CCCC/C(=C\C(C)(C)C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene?
The InChIKey is XJXKRRLINVXTDC-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H28O2S/c1-5-6-10-16(15-18(2,3)4)13-14-21(19,20)17-11-8-7-9-12-17/h7-9,11-12,15H,5-6,10,13-14H2,1-4H3/b16-15+.
What are the key properties of [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene?
[(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene has a molecular weight of 308.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(2,2-dimethylpropylidene)heptyl]sulfonylbenzene is sourced from PubChem (CID 10957825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).