[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane

C22H37IO4SSi — CID 140807462

IUPAC[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CI)O[C@@H](CCS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H37IO4SSi/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/h9-13,17-18,20-22H,6-8,14-16H2,1-5H3/t17-,18+,20+,21-,22-/m1/s1
InChIKeyONXQRORDMRGPMC-OCFWJZSCSA-N
MW552.59 g/mol
LogP5.72
Rot. Bonds10

About [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane

[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane (PubChem CID 140807462) has the molecular formula C22H37IO4SSi and a molecular weight of 552.59 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
PubChem CID140807462
Molecular FormulaC22H37IO4SSi
Molecular Weight552.59 g/mol
Exact Mass552.12
IUPAC Name[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CI)O[C@@H](CCS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H37IO4SSi/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/h9-13,17-18,20-22H,6-8,14-16H2,1-5H3/t17-,18+,20+,21-,22-/m1/s1
InChIKeyONXQRORDMRGPMC-OCFWJZSCSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane (CID 140807462) is [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CI)O[C@@H](CCS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
The InChIKey is ONXQRORDMRGPMC-OCFWJZSCSA-N. The full InChI is InChI=1S/C22H37IO4SSi/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/h9-13,17-18,20-22H,6-8,14-16H2,1-5H3/t17-,18+,20+,21-,22-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
[(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane has a molecular weight of 552.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-[2-(benzenesulfonyl)ethyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane is sourced from PubChem (CID 140807462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).