(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol

C14H16O3S — CID 165356689

IUPAC(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
SMILESCC#CCCC(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O3S/c1-2-3-5-8-13(15)11-12-18(16,17)14-9-6-4-7-10-14/h4,6-7,9-13,15H,5,8H2,1H3/b12-11+
InChIKeyUFWYRASYUMHWAJ-VAWYXSNFSA-N
MW264.35 g/mol
LogP2.14
Rot. Bonds5

About (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol

(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol (PubChem CID 165356689) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
PubChem CID165356689
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
SMILESCC#CCCC(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O3S/c1-2-3-5-8-13(15)11-12-18(16,17)14-9-6-4-7-10-14/h4,6-7,9-13,15H,5,8H2,1H3/b12-11+
InChIKeyUFWYRASYUMHWAJ-VAWYXSNFSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate
CID 10926320
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
CID 101073794
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
but-2-ynyl benzenesulfonate
CID 18915655
but-2-ynyl benzenesulfonate
CID 158855722
(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
CID 10400852
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177
oct-1-en-6-yn-3-ol
CID 22756287

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol (CID 165356689) is (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol is CC#CCCC(O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol?
The InChIKey is UFWYRASYUMHWAJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-3-5-8-13(15)11-12-18(16,17)14-9-6-4-7-10-14/h4,6-7,9-13,15H,5,8H2,1H3/b12-11+.
What are the key properties of (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol?
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol has a molecular weight of 264.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol is sourced from PubChem (CID 165356689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).