[(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate

C27H32O8S2 — CID 10209387

IUPAC[(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCCO[C@@H](CCOS(C)(=O)=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O8S2/c1-36(28,29)34-19-18-26(32-20-21-35-37(2,30)31)22-33-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3/t26-/m0/s1
InChIKeyBEIIPJGHIJEDMT-SANMLTNESA-N
MW548.68 g/mol
LogP3.72
Rot. Bonds15

About [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate

[(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate (PubChem CID 10209387) has the molecular formula C27H32O8S2 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate
PubChem CID10209387
Molecular FormulaC27H32O8S2
Molecular Weight548.68 g/mol
Exact Mass548.15
IUPAC Name[(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCCO[C@@H](CCOS(C)(=O)=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32O8S2/c1-36(28,29)34-19-18-26(32-20-21-35-37(2,30)31)22-33-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3/t26-/m0/s1
InChIKeyBEIIPJGHIJEDMT-SANMLTNESA-N
XLogP3.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(S)-Glycidyl Trityl Ether
CID 7168113
(R)-Glycidyl Trityl Ether
CID 2734442
5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide
CID 25257676
5-Benzyl-4-benzyloxy-5-ethyl-oxathiole 2,2-dioxide
CID 25258113
5-Benzhydryl-4-benzyloxy-5-methyl-oxathiole 2,2-dioxide
CID 25256973
5-Benzyl-4-benzyloxy-5-propyl-oxathiole 2,2-dioxide
CID 25256975
5-Benzyl-4-benzyloxy-5-isopropyl-oxathiole 2,2-dioxide
CID 25256976
4-Benzhydryloxy-5-benzyl-5-ethyl-oxathiole 2,2-dioxide
CID 25257205
5-Benzyl-4-benzyloxy-5-methyl-oxathiole 2,2-dioxide
CID 25258114
5-Benzyl-4-benzyloxy-5-isobutyl-oxathiole 2,2-dioxide
CID 25258115
(R)-trityl glycidyl ether
CID 3465228
(2S)-3,6-Dihydro-2-[(triphenylmethoxy)methyl]-2H-pyran
CID 11360282

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate?
The IUPAC name of [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate (CID 10209387) is [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate is CS(=O)(=O)OCCO[C@@H](CCOS(C)(=O)=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate?
The InChIKey is BEIIPJGHIJEDMT-SANMLTNESA-N. The full InChI is InChI=1S/C27H32O8S2/c1-36(28,29)34-19-18-26(32-20-21-35-37(2,30)31)22-33-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3/t26-/m0/s1.
What are the key properties of [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate?
[(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate has a molecular weight of 548.68 g/mol, XLogP of 3.72, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-methylsulfonyloxyethoxy)-4-trityloxybutyl] methanesulfonate is sourced from PubChem (CID 10209387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).