[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate

C39H56O5S — CID 15432990

IUPAC[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C39H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-42-33-38(44-45(2,40)41)34-43-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38H,3-15,25,32-34H2,1-2H3/t38-/m0/s1
InChIKeyDTRXHEKVYKGWIM-LHEWISCISA-N
MW636.94 g/mol
LogP9.84
Rot. Bonds25

About [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate

[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate (PubChem CID 15432990) has the molecular formula C39H56O5S and a molecular weight of 636.94 g/mol. Its IUPAC name is [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate
PubChem CID15432990
Molecular FormulaC39H56O5S
Molecular Weight636.94 g/mol
Exact Mass636.38
IUPAC Name[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C39H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-42-33-38(44-45(2,40)41)34-43-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38H,3-15,25,32-34H2,1-2H3/t38-/m0/s1
InChIKeyDTRXHEKVYKGWIM-LHEWISCISA-N
XLogP9.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate (CID 15432990) is [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate is CCCCCCCCCCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate?
The InChIKey is DTRXHEKVYKGWIM-LHEWISCISA-N. The full InChI is InChI=1S/C39H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-42-33-38(44-45(2,40)41)34-43-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38H,3-15,25,32-34H2,1-2H3/t38-/m0/s1.
What are the key properties of [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate?
[(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate has a molecular weight of 636.94 g/mol, XLogP of 9.84, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexadecoxy-3-trityloxypropan-2-yl] methanesulfonate is sourced from PubChem (CID 15432990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).