[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene

C18H16O3S — CID 10903050

IUPAC[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene
SMILESCOCC#C/C(=C\S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-21-14-8-11-17(16-9-4-2-5-10-16)15-22(19,20)18-12-6-3-7-13-18/h2-7,9-10,12-13,15H,14H2,1H3/b17-15+
InChIKeyHFTNDUKWMLTXQY-BMRADRMJSA-N
MW312.39 g/mol
LogP3.15
Rot. Bonds4

About [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene

[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene (PubChem CID 10903050) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene.

Molecular Properties

Compound Name[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene
PubChem CID10903050
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene
SMILESCOCC#C/C(=C\S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-21-14-8-11-17(16-9-4-2-5-10-16)15-22(19,20)18-12-6-3-7-13-18/h2-7,9-10,12-13,15H,14H2,1H3/b17-15+
InChIKeyHFTNDUKWMLTXQY-BMRADRMJSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene?
The IUPAC name of [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene (CID 10903050) is [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene.
What is the SMILES notation for [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene?
The canonical SMILES for [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene is COCC#C/C(=C\S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene?
The InChIKey is HFTNDUKWMLTXQY-BMRADRMJSA-N. The full InChI is InChI=1S/C18H16O3S/c1-21-14-8-11-17(16-9-4-2-5-10-16)15-22(19,20)18-12-6-3-7-13-18/h2-7,9-10,12-13,15H,14H2,1H3/b17-15+.
What are the key properties of [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene?
[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene has a molecular weight of 312.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene is sourced from PubChem (CID 10903050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).