[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene

C13H18O2S — CID 101203977

IUPAC[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene
SMILESCC(C)(C)C/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)10-7-11-16(14,15)12-8-5-4-6-9-12/h4-9,11H,10H2,1-3H3/b11-7+
InChIKeyPTPSSMWRFAMADH-YRNVUSSQSA-N
MW238.35 g/mol
LogP3.41
Rot. Bonds3

About [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene

[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene (PubChem CID 101203977) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene
PubChem CID101203977
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene
SMILESCC(C)(C)C/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)10-7-11-16(14,15)12-8-5-4-6-9-12/h4-9,11H,10H2,1-3H3/b11-7+
InChIKeyPTPSSMWRFAMADH-YRNVUSSQSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene?
The IUPAC name of [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene (CID 101203977) is [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene is CC(C)(C)C/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene?
The InChIKey is PTPSSMWRFAMADH-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)10-7-11-16(14,15)12-8-5-4-6-9-12/h4-9,11H,10H2,1-3H3/b11-7+.
What are the key properties of [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene?
[(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene has a molecular weight of 238.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethylpent-1-enyl]sulfonylbenzene is sourced from PubChem (CID 101203977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).