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

C8H14O6S — CID 87125747

IUPACbutyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C8H14O6S/c1-2-3-4-13-15(10,11)6-7-5-12-8(9)14-7/h7H,2-6H2,1H3
InChIKeyGBGAOIDJNCTBCE-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.67
Rot. Bonds6

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

butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (PubChem CID 87125747) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.

Molecular Properties

Compound Namebutyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
PubChem CID87125747
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Namebutyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C8H14O6S/c1-2-3-4-13-15(10,11)6-7-5-12-8(9)14-7/h7H,2-6H2,1H3
InChIKeyGBGAOIDJNCTBCE-UHFFFAOYSA-N
XLogP0.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The IUPAC name of butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (CID 87125747) is butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.
What is the SMILES notation for butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The canonical SMILES for butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is CCCCOS(=O)(=O)CC1COC(=O)O1.
What is the InChIKey of butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The InChIKey is GBGAOIDJNCTBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-2-3-4-13-15(10,11)6-7-5-12-8(9)14-7/h7H,2-6H2,1H3.
What are the key properties of butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate has a molecular weight of 238.26 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is sourced from PubChem (CID 87125747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).