[1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate

C18H26O4SSi — CID 11100654

IUPAC[1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate
SMILESCC(=O)OC(C#C[Si](C)(C)C(C)(C)C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O4SSi/c1-15(19)22-16(12-13-24(5,6)18(2,3)4)14-23(20,21)17-10-8-7-9-11-17/h7-11,16H,14H2,1-6H3
InChIKeyPOKQVYWTZKEIIY-UHFFFAOYSA-N
MW366.56 g/mol
LogP3.44
Rot. Bonds4

About [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate

[1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate (PubChem CID 11100654) has the molecular formula C18H26O4SSi and a molecular weight of 366.56 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate
PubChem CID11100654
Molecular FormulaC18H26O4SSi
Molecular Weight366.56 g/mol
Exact Mass366.13
IUPAC Name[1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate
SMILESCC(=O)OC(C#C[Si](C)(C)C(C)(C)C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O4SSi/c1-15(19)22-16(12-13-24(5,6)18(2,3)4)14-23(20,21)17-10-8-7-9-11-17/h7-11,16H,14H2,1-6H3
InChIKeyPOKQVYWTZKEIIY-UHFFFAOYSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Tert-butyl 2-(phenylsulfonyl)acetate
CID 11032496
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
(Phenylthio)acetic acid, hex-4-yn-3-yl ester
CID 531224
[(2R)-1-(benzenesulfonyl)propan-2-yl] acetate
CID 847256
[(2S)-4-(benzenesulfonyl)butan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11012900
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 13382268
1-(Benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-ol
CID 21727517
Ethyl 5-(benzenesulfinyl)pent-2-ynoate
CID 102075925

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate?
The IUPAC name of [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate (CID 11100654) is [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate.
What is the SMILES notation for [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate?
The canonical SMILES for [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate is CC(=O)OC(C#C[Si](C)(C)C(C)(C)C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate?
The InChIKey is POKQVYWTZKEIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4SSi/c1-15(19)22-16(12-13-24(5,6)18(2,3)4)14-23(20,21)17-10-8-7-9-11-17/h7-11,16H,14H2,1-6H3.
What are the key properties of [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate?
[1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate has a molecular weight of 366.56 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-yl] acetate is sourced from PubChem (CID 11100654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).