1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene

C17H18O2S — CID 102283005

IUPAC1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene
SMILESC#CCCCC(=C=CC1CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-2-3-5-8-17(14-13-15-11-12-15)20(18,19)16-9-6-4-7-10-16/h1,4,6-7,9-10,13,15H,3,5,8,11-12H2
InChIKeyFAEYIGPJIWODLP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.71
Rot. Bonds6

About 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene

1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene (PubChem CID 102283005) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene.

Molecular Properties

Compound Name1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene
PubChem CID102283005
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene
SMILESC#CCCCC(=C=CC1CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-2-3-5-8-17(14-13-15-11-12-15)20(18,19)16-9-6-4-7-10-16/h1,4,6-7,9-10,13,15H,3,5,8,11-12H2
InChIKeyFAEYIGPJIWODLP-UHFFFAOYSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-iodohepta-1,2-dien-3-ylsulfonylbenzene
CID 15751078
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
hept-6-yn-2-one;methane;toluene
CID 159521930
1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one
CID 118726243
tridec-12-ynoxymethylbenzene
CID 87241604
N-(1-phenylhex-5-ynylidene)hydroxylamine
CID 131845523
2-(benzenesulfonyl)-3-(prop-2-ynylamino)prop-2-enenitrile
CID 3555059
1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hept-6-ynamide
CID 103909354
1-phenylundec-10-yne-1,3-dione
CID 86258648
methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
1-phenyloct-7-yn-4-one
CID 105100787

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene?
The IUPAC name of 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene (CID 102283005) is 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene.
What is the SMILES notation for 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene?
The canonical SMILES for 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene is C#CCCCC(=C=CC1CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene?
The InChIKey is FAEYIGPJIWODLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-3-5-8-17(14-13-15-11-12-15)20(18,19)16-9-6-4-7-10-16/h1,4,6-7,9-10,13,15H,3,5,8,11-12H2.
What are the key properties of 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene?
1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene has a molecular weight of 286.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene is sourced from PubChem (CID 102283005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).