[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene

C16H20O4S — CID 11174306

IUPAC[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene
SMILESC#CCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)OCOCC
InChIInChI=1S/C16H20O4S/c1-3-5-9-15(20-14-19-4-2)12-13-21(17,18)16-10-7-6-8-11-16/h1,6-8,10-13,15H,4-5,9,14H2,2H3/b13-12+/t15-/m0/s1
InChIKeyMBRQVAORIFTMEO-LHNRBYRGSA-N
MW308.40 g/mol
LogP2.77
Rot. Bonds9

About [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene

[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene (PubChem CID 11174306) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene
PubChem CID11174306
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene
SMILESC#CCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)OCOCC
InChIInChI=1S/C16H20O4S/c1-3-5-9-15(20-14-19-4-2)12-13-21(17,18)16-10-7-6-8-11-16/h1,6-8,10-13,15H,4-5,9,14H2,2H3/b13-12+/t15-/m0/s1
InChIKeyMBRQVAORIFTMEO-LHNRBYRGSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
[(2R)-4-(benzenesulfonyl)-1-ethoxycarbonyloxybutan-2-yl] ethyl carbonate
CID 11337799
[[(1E)-3,3-Dimethoxy-1-propenyl]sulfonyl]benzene
CID 12827097
[(E)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 15935897
[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene
CID 101242059
[(E)-2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 134854543
2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenylsulfonylbenzene
CID 134861174
[(E)-3-(methoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
CID 134879366
(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane
CID 134936778
(2-Ethoxy-1,1,1-trifluoro-6,6-dimethyl-2-prop-2-ynoxyhepta-3,4-dien-3-yl)sulfonylbenzene
CID 10788038
[(E,3S)-3-(methoxymethoxy)pent-1-enyl]sulfonylbenzene
CID 11054746

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene?
The IUPAC name of [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene (CID 11174306) is [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene.
What is the SMILES notation for [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene?
The canonical SMILES for [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene is C#CCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)OCOCC.
What is the InChIKey of [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene?
The InChIKey is MBRQVAORIFTMEO-LHNRBYRGSA-N. The full InChI is InChI=1S/C16H20O4S/c1-3-5-9-15(20-14-19-4-2)12-13-21(17,18)16-10-7-6-8-11-16/h1,6-8,10-13,15H,4-5,9,14H2,2H3/b13-12+/t15-/m0/s1.
What are the key properties of [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene?
[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene has a molecular weight of 308.40 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene is sourced from PubChem (CID 11174306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).