[5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C26H38O9S2Si — CID 142698960

IUPAC[5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)OC(COS(C)(=O)=O)C(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C26H38O9S2Si/c1-25(2,3)38(20-14-10-8-11-15-20,21-16-12-9-13-17-21)32-19-23(35-37(7,29)30)24-22(18-31-36(6,27)28)33-26(4,5)34-24/h8-17,22-24H,18-19H2,1-7H3
InChIKeyBCKJKVROGJACJC-UHFFFAOYSA-N
MW586.80 g/mol
LogP2.40
Rot. Bonds11

About [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 142698960) has the molecular formula C26H38O9S2Si and a molecular weight of 586.80 g/mol. Its IUPAC name is [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID142698960
Molecular FormulaC26H38O9S2Si
Molecular Weight586.80 g/mol
Exact Mass586.17
IUPAC Name[5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)OC(COS(C)(=O)=O)C(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C26H38O9S2Si/c1-25(2,3)38(20-14-10-8-11-15-20,21-16-12-9-13-17-21)32-19-23(35-37(7,29)30)24-22(18-31-36(6,27)28)33-26(4,5)34-24/h8-17,22-24H,18-19H2,1-7H3
InChIKeyBCKJKVROGJACJC-UHFFFAOYSA-N
XLogP2.40
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.80
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 142698960) is [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)OC(COS(C)(=O)=O)C(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(C)(=O)=O)O1.
What is the InChIKey of [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is BCKJKVROGJACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O9S2Si/c1-25(2,3)38(20-14-10-8-11-15-20,21-16-12-9-13-17-21)32-19-23(35-37(7,29)30)24-22(18-31-36(6,27)28)33-26(4,5)34-24/h8-17,22-24H,18-19H2,1-7H3.
What are the key properties of [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 586.80 g/mol, XLogP of 2.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 142698960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).