2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate

C11H16O9S — CID 170116424

IUPAC2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate
SMILESCC(C1COC(=O)O1)C(COS(C)(=O)=O)C1COC(=O)O1
InChIInChI=1S/C11H16O9S/c1-6(8-4-16-10(12)19-8)7(3-18-21(2,14)15)9-5-17-11(13)20-9/h6-9H,3-5H2,1-2H3
InChIKeySNKUPYJADSBZEE-UHFFFAOYSA-N
MW324.31 g/mol
LogP0.29
Rot. Bonds6

About 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate

2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate (PubChem CID 170116424) has the molecular formula C11H16O9S and a molecular weight of 324.31 g/mol. Its IUPAC name is 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate.

Molecular Properties

Compound Name2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate
PubChem CID170116424
Molecular FormulaC11H16O9S
Molecular Weight324.31 g/mol
Exact Mass324.05
IUPAC Name2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate
SMILESCC(C1COC(=O)O1)C(COS(C)(=O)=O)C1COC(=O)O1
InChIInChI=1S/C11H16O9S/c1-6(8-4-16-10(12)19-8)7(3-18-21(2,14)15)9-5-17-11(13)20-9/h6-9H,3-5H2,1-2H3
InChIKeySNKUPYJADSBZEE-UHFFFAOYSA-N
XLogP0.29
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-hexan-2-yl-1,3-dioxolan-2-one
CID 142697088
2-cyclopropylpropyl methanesulfonate
CID 175959221
4-(3-methylbutyl)-1,3-dioxolan-2-one
CID 138595323
4-(1-hydroxy-2,2-dimethylpropyl)-1,3-dioxolan-2-one
CID 139968300
2-methylidene-3-(2-oxo-1,3-dioxolan-4-yl)butanoic acid
CID 22101666
[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
CID 87381378
2-(oxetan-3-yl)butyl methanesulfonate
CID 87350895
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
4-[6-methyl-6-[10-[2-methyl-6-(2-oxo-1,3-dioxolan-4-yl)heptan-2-yl]oxydecoxy]heptan-2-yl]-1,3-dioxolan-2-one
CID 175850247
[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-(2-oxo-1,3-dioxolan-4-yl)methyl] methyl sulfate
CID 170116359
2-(methanesulfonamido)propyl methanesulfonate
CID 23251550
2,2-dicyclopropylethyl methanesulfonate
CID 23224634

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate?
The IUPAC name of 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate (CID 170116424) is 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate.
What is the SMILES notation for 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate?
The canonical SMILES for 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate is CC(C1COC(=O)O1)C(COS(C)(=O)=O)C1COC(=O)O1.
What is the InChIKey of 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate?
The InChIKey is SNKUPYJADSBZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O9S/c1-6(8-4-16-10(12)19-8)7(3-18-21(2,14)15)9-5-17-11(13)20-9/h6-9H,3-5H2,1-2H3.
What are the key properties of 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate?
2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate has a molecular weight of 324.31 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-oxo-1,3-dioxolan-4-yl)butyl methanesulfonate is sourced from PubChem (CID 170116424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).