[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol

C22H36O5SSi — CID 173624548

IUPAC[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
SMILESCC[Si](CC)(CC)OC1C(C(OC(C1C)/C=C/S(=O)(=O)C2=CC=CC=C2)CO)C
InChIInChI=1S/C22H36O5SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-23H,6-8,16H2,1-5H3/b15-14+
InChIKeyPFIRJOKMDXTAKP-CCEZHUSRSA-N
MW440.70 g/mol
LogP—
Rot. Bonds9

About [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol

[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol (PubChem CID 173624548) has the molecular formula C22H36O5SSi and a molecular weight of 440.70 g/mol. Its IUPAC name is [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
PubChem CID173624548
Molecular FormulaC22H36O5SSi
Molecular Weight440.70 g/mol
Exact Mass440.21
IUPAC Name[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
SMILESCC[Si](CC)(CC)OC1C(C(OC(C1C)/C=C/S(=O)(=O)C2=CC=CC=C2)CO)C
InChIInChI=1S/C22H36O5SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-23H,6-8,16H2,1-5H3/b15-14+
InChIKeyPFIRJOKMDXTAKP-CCEZHUSRSA-N
XLogP—
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity611

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The IUPAC name of [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol (CID 173624548) is [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol.
What is the SMILES notation for [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The canonical SMILES for [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol is CC[Si](CC)(CC)OC1C(C(OC(C1C)/C=C/S(=O)(=O)C2=CC=CC=C2)CO)C.
What is the InChIKey of [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The InChIKey is PFIRJOKMDXTAKP-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H36O5SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-23H,6-8,16H2,1-5H3/b15-14+.
What are the key properties of [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
[6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol has a molecular weight of 440.70 g/mol, XLogP of not available, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol is sourced from PubChem (CID 173624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).