propoxy oxiran-2-ylmethanesulfonate

C6H12O5S — CID 151059026

IUPACpropoxy oxiran-2-ylmethanesulfonate
SMILESCCCOOS(=O)(=O)CC1CO1
InChIInChI=1S/C6H12O5S/c1-2-3-10-11-12(7,8)5-6-4-9-6/h6H,2-5H2,1H3
InChIKeyMFTLUUPGFGZWKY-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.07
Rot. Bonds6

About propoxy oxiran-2-ylmethanesulfonate

propoxy oxiran-2-ylmethanesulfonate (PubChem CID 151059026) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is propoxy oxiran-2-ylmethanesulfonate.

Molecular Properties

Compound Namepropoxy oxiran-2-ylmethanesulfonate
PubChem CID151059026
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Namepropoxy oxiran-2-ylmethanesulfonate
SMILESCCCOOS(=O)(=O)CC1CO1
InChIInChI=1S/C6H12O5S/c1-2-3-10-11-12(7,8)5-6-4-9-6/h6H,2-5H2,1H3
InChIKeyMFTLUUPGFGZWKY-UHFFFAOYSA-N
XLogP0.07
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze propoxy oxiran-2-ylmethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;propyl oxiran-2-ylmethanesulfonate
CID 174960442
2-(propylperoxymethyl)oxirane
CID 54276351
tetrakis(2-ethyloxirane);methane
CID 162010408
2-(propoxymethyl)oxirane
CID 18406
(2R,5R)-2,5-bis(octylsulfonylmethyl)-1,4-dioxane
CID 98082915
ethane;2-ethyloxirane;hexane
CID 91113410
2-(2-methyl-3-propylperoxybutyl)oxirane
CID 175273496
ethyl oxetan-2-ylmethanesulfonate
CID 91340931
dimethylsilane;2-ethyloxirane
CID 175208147
2-(oxiran-2-yl)ethyl methanesulfonate
CID 12689934
1-hexyl-1-(oxiran-2-ylmethyl)guanidine
CID 175326885
ethane-1,2-diol;2-ethyloxirane
CID 23290341

Frequently Asked Questions

What is the IUPAC name of propoxy oxiran-2-ylmethanesulfonate?
The IUPAC name of propoxy oxiran-2-ylmethanesulfonate (CID 151059026) is propoxy oxiran-2-ylmethanesulfonate.
What is the SMILES notation for propoxy oxiran-2-ylmethanesulfonate?
The canonical SMILES for propoxy oxiran-2-ylmethanesulfonate is CCCOOS(=O)(=O)CC1CO1.
What is the InChIKey of propoxy oxiran-2-ylmethanesulfonate?
The InChIKey is MFTLUUPGFGZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-2-3-10-11-12(7,8)5-6-4-9-6/h6H,2-5H2,1H3.
What are the key properties of propoxy oxiran-2-ylmethanesulfonate?
propoxy oxiran-2-ylmethanesulfonate has a molecular weight of 196.22 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propoxy oxiran-2-ylmethanesulfonate is sourced from PubChem (CID 151059026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).