[(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene

C14H15ClO2S — CID 15256700

IUPAC[(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene
SMILESCCCCC#C/C=C(\Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15ClO2S/c1-2-3-4-5-9-12-14(15)18(16,17)13-10-7-6-8-11-13/h6-8,10-12H,2-4H2,1H3/b14-12+
InChIKeyYNHFYNZEEDKUQU-WYMLVPIESA-N
MW282.79 g/mol
LogP3.73
Rot. Bonds4

About [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene

[(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene (PubChem CID 15256700) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene.

Molecular Properties

Compound Name[(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene
PubChem CID15256700
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC Name[(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene
SMILESCCCCC#C/C=C(\Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15ClO2S/c1-2-3-4-5-9-12-14(15)18(16,17)13-10-7-6-8-11-13/h6-8,10-12H,2-4H2,1H3/b14-12+
InChIKeyYNHFYNZEEDKUQU-WYMLVPIESA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.73
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

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4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
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(E)-1-phenyldec-2-en-4-yn-1-one
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[(Z)-1-fluorooct-1-enyl]sulfonylbenzene
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(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene
CID 134922038
N-hept-2-ynylbenzamide
CID 102291976
(Z)-3-methyldec-3-en-5-yne
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sodium;benzenesulfonate;dodecane
CID 23720024
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene?
The IUPAC name of [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene (CID 15256700) is [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene.
What is the SMILES notation for [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene?
The canonical SMILES for [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene is CCCCC#C/C=C(\Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene?
The InChIKey is YNHFYNZEEDKUQU-WYMLVPIESA-N. The full InChI is InChI=1S/C14H15ClO2S/c1-2-3-4-5-9-12-14(15)18(16,17)13-10-7-6-8-11-13/h6-8,10-12H,2-4H2,1H3/b14-12+.
What are the key properties of [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene?
[(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene has a molecular weight of 282.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-chlorooct-1-en-3-ynyl]sulfonylbenzene is sourced from PubChem (CID 15256700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).