[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene

C16H20O3S — CID 177499106

IUPAC[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene
SMILESCCO/C(C#CC(C)(C)C)=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-5-19-14(11-12-16(2,3)4)13-20(17,18)15-9-7-6-8-10-15/h6-10,13H,5H2,1-4H3/b14-13+
InChIKeyRCMPRDBADFYSAW-BUHFOSPRSA-N
MW292.40 g/mol
LogP3.39
Rot. Bonds4

About [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene

[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene (PubChem CID 177499106) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene
PubChem CID177499106
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene
SMILESCCO/C(C#CC(C)(C)C)=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-5-19-14(11-12-16(2,3)4)13-20(17,18)15-9-7-6-8-10-15/h6-10,13H,5H2,1-4H3/b14-13+
InChIKeyRCMPRDBADFYSAW-BUHFOSPRSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-methoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene
CID 11140423
sodium (Z)-1-(benzenesulfonyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 146277903
2-(benzenesulfonyl)ethene-1,1-diamine
CID 21311523
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
[(Z)-2-(benzenesulfonyl)-1-prop-2-ynoxyethenyl]benzene
CID 101096056
[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane
CID 23269839
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
[(Z)-1-(benzenesulfonyl)-5-methoxypent-1-en-3-yn-2-yl]benzene
CID 10903050
[(E)-2-ethoxyethenyl]sulfonylbenzene
CID 13177777
ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
CID 11130669
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene?
The IUPAC name of [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene (CID 177499106) is [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene?
The canonical SMILES for [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene is CCO/C(C#CC(C)(C)C)=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene?
The InChIKey is RCMPRDBADFYSAW-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H20O3S/c1-5-19-14(11-12-16(2,3)4)13-20(17,18)15-9-7-6-8-10-15/h6-10,13H,5H2,1-4H3/b14-13+.
What are the key properties of [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene?
[(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene has a molecular weight of 292.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-5,5-dimethylhex-1-en-3-ynyl]sulfonylbenzene is sourced from PubChem (CID 177499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).