2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate

C8H14O6S — CID 58400419

IUPAC2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCC1(C)OC(=O)[C@H](CCOS(C)(=O)=O)O1
InChIInChI=1S/C8H14O6S/c1-8(2)13-6(7(9)14-8)4-5-12-15(3,10)11/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyBAKGJYVYYDSFDL-LURJTMIESA-N
MW238.26 g/mol
LogP0.03
Rot. Bonds4

About 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate

2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate (PubChem CID 58400419) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate
PubChem CID58400419
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCC1(C)OC(=O)[C@H](CCOS(C)(=O)=O)O1
InChIInChI=1S/C8H14O6S/c1-8(2)13-6(7(9)14-8)4-5-12-15(3,10)11/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyBAKGJYVYYDSFDL-LURJTMIESA-N
XLogP0.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate (CID 58400419) is 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate is CC1(C)OC(=O)[C@H](CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The InChIKey is BAKGJYVYYDSFDL-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O6S/c1-8(2)13-6(7(9)14-8)4-5-12-15(3,10)11/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate?
2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate has a molecular weight of 238.26 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 58400419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).