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

C7H12O6S — CID 87125680

IUPACpropyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C7H12O6S/c1-2-3-12-14(9,10)5-6-4-11-7(8)13-6/h6H,2-5H2,1H3
InChIKeyGTIPGZZCIAHNRW-UHFFFAOYSA-N
MW224.23 g/mol
LogP0.28
Rot. Bonds5

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

propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (PubChem CID 87125680) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.

Molecular Properties

Compound Namepropyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
PubChem CID87125680
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Namepropyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C7H12O6S/c1-2-3-12-14(9,10)5-6-4-11-7(8)13-6/h6H,2-5H2,1H3
InChIKeyGTIPGZZCIAHNRW-UHFFFAOYSA-N
XLogP0.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.28
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 propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The IUPAC name of propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (CID 87125680) is propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.
What is the SMILES notation for propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The canonical SMILES for propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is CCCOS(=O)(=O)CC1COC(=O)O1.
What is the InChIKey of propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The InChIKey is GTIPGZZCIAHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-2-3-12-14(9,10)5-6-4-11-7(8)13-6/h6H,2-5H2,1H3.
What are the key properties of propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate has a molecular weight of 224.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is sourced from PubChem (CID 87125680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).