1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone

C15H18O3S — CID 11471455

IUPAC1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone
SMILESCCCCC1=CC1(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O3S/c1-3-4-8-13-11-15(13,12(2)16)19(17,18)14-9-6-5-7-10-14/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyFTYGLRJQXCYPLJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.92
Rot. Bonds6

About 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone

1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone (PubChem CID 11471455) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone
PubChem CID11471455
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone
SMILESCCCCC1=CC1(C(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O3S/c1-3-4-8-13-11-15(13,12(2)16)19(17,18)14-9-6-5-7-10-14/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyFTYGLRJQXCYPLJ-UHFFFAOYSA-N
XLogP2.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone (CID 11471455) is 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone is CCCCC1=CC1(C(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone?
The InChIKey is FTYGLRJQXCYPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-3-4-8-13-11-15(13,12(2)16)19(17,18)14-9-6-5-7-10-14/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone?
1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone has a molecular weight of 278.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-2-butylcycloprop-2-en-1-yl]ethanone is sourced from PubChem (CID 11471455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).