[(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate

C32H46O6S2Si2 — CID 23254497

IUPAC[(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate
SMILESCC(C)(C)[Si](OCC[C@@H](C[C@@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H46O6S2Si2/c1-32(2,3)42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)37-24-23-27(38-39(4,33)34)25-29(26-41(5,6)7)40(35,36)28-17-11-8-12-18-28/h8-22,27,29H,23-26H2,1-7H3/t27-,29-/m0/s1
InChIKeyJBHIDMKSHBDVER-YTMVLYRLSA-N
MW647.02 g/mol
LogP5.87
Rot. Bonds14

About [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate

[(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate (PubChem CID 23254497) has the molecular formula C32H46O6S2Si2 and a molecular weight of 647.02 g/mol. Its IUPAC name is [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate
PubChem CID23254497
Molecular FormulaC32H46O6S2Si2
Molecular Weight647.02 g/mol
Exact Mass646.23
IUPAC Name[(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate
SMILESCC(C)(C)[Si](OCC[C@@H](C[C@@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H46O6S2Si2/c1-32(2,3)42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)37-24-23-27(38-39(4,33)34)25-29(26-41(5,6)7)40(35,36)28-17-11-8-12-18-28/h8-22,27,29H,23-26H2,1-7H3/t27-,29-/m0/s1
InChIKeyJBHIDMKSHBDVER-YTMVLYRLSA-N
XLogP5.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.02
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate 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

PhS(-2d)[TBDMS(-3)][TBDPS(-6)]Glc1F4Me
CID 134936699
(2Z,6Z,10Z)-1-(tert-Butyldiphenylsilyloxy)-9-benzenesulfonyl-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 131749538
[(2S,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10994066
[(2R)-3-(benzenesulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 10994068
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-diphenylsilane
CID 16081893
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloctane-3,5-diol
CID 21681677
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
6-(Benzenesulfonyl)hexan-2-yloxy-tri(propan-2-yl)silane
CID 72747865
[(2R)-6-(benzenesulfonyl)hexan-2-yl]oxy-tert-butyl-dimethylsilane
CID 101161742
[(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 101929822

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
The IUPAC name of [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate (CID 23254497) is [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate is CC(C)(C)[Si](OCC[C@@H](C[C@@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
The InChIKey is JBHIDMKSHBDVER-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H46O6S2Si2/c1-32(2,3)42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)37-24-23-27(38-39(4,33)34)25-29(26-41(5,6)7)40(35,36)28-17-11-8-12-18-28/h8-22,27,29H,23-26H2,1-7H3/t27-,29-/m0/s1.
What are the key properties of [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
[(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate has a molecular weight of 647.02 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate is sourced from PubChem (CID 23254497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).