6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol

C13H14O3S — CID 4577593

IUPAC6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol
SMILESCC(C)(O)C#CC=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-13(2,14)10-6-7-11-17(15,16)12-8-4-3-5-9-12/h3-5,7-9,11,14H,1-2H3
InChIKeyYVTYXVNFYAQYRW-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.75
Rot. Bonds2

About 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol

6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol (PubChem CID 4577593) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol
PubChem CID4577593
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol
SMILESCC(C)(O)C#CC=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-13(2,14)10-6-7-11-17(15,16)12-8-4-3-5-9-12/h3-5,7-9,11,14H,1-2H3
InChIKeyYVTYXVNFYAQYRW-UHFFFAOYSA-N
XLogP1.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.75
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)-4,4-dimethylpent-1-enyl]sulfonylbenzene
CID 101203977
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
[(E)-4-deuteriobut-1-enyl]sulfonylbenzene
CID 10655536
1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
CID 13012826
(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
CID 101073794
3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114077
[(Z)-2-methoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene
CID 11140423
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
[(E)-2-(benzenesulfonyl)ethenyl]benzene
CID 736143
(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
CID 6603741
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol?
The IUPAC name of 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol (CID 4577593) is 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol.
What is the SMILES notation for 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol?
The canonical SMILES for 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol is CC(C)(O)C#CC=CS(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol?
The InChIKey is YVTYXVNFYAQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-13(2,14)10-6-7-11-17(15,16)12-8-4-3-5-9-12/h3-5,7-9,11,14H,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol?
6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol has a molecular weight of 250.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-methylhex-5-en-3-yn-2-ol is sourced from PubChem (CID 4577593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).