ethyl oxetan-2-ylmethanesulfonate

C6H12O4S — CID 91340931

IUPACethyl oxetan-2-ylmethanesulfonate
SMILESCCOS(=O)(=O)CC1CCO1
InChIInChI=1S/C6H12O4S/c1-2-10-11(7,8)5-6-3-4-9-6/h6H,2-5H2,1H3
InChIKeyBTRGNCIWROXDAA-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds4

About ethyl oxetan-2-ylmethanesulfonate

ethyl oxetan-2-ylmethanesulfonate (PubChem CID 91340931) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is ethyl oxetan-2-ylmethanesulfonate.

Molecular Properties

Compound Nameethyl oxetan-2-ylmethanesulfonate
PubChem CID91340931
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameethyl oxetan-2-ylmethanesulfonate
SMILESCCOS(=O)(=O)CC1CCO1
InChIInChI=1S/C6H12O4S/c1-2-10-11(7,8)5-6-3-4-9-6/h6H,2-5H2,1H3
InChIKeyBTRGNCIWROXDAA-UHFFFAOYSA-N
XLogP0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
ethyl (2-methylsulfonylcyclopropyl)methanesulfonate
CID 175179257
sodium;hydride;propyl oxiran-2-ylmethanesulfonate
CID 174960442
(2R)-2-ethyloxolane
CID 641529
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
(2R,4R)-2-ethyloxan-4-amine
CID 82651052
azane;2-ethyloxolane
CID 174465001
CID 19937072
CID 19937072
(2S)-2-(tert-butylsulfonylmethyl)oxolane
CID 165172638
ethyl N-[(2S,4S)-2-ethyloxan-4-yl]-N-methylcarbamate
CID 126729772
propoxy oxiran-2-ylmethanesulfonate
CID 151059026
oxetan-2-ylmethyl butanoate
CID 150335397

Frequently Asked Questions

What is the IUPAC name of ethyl oxetan-2-ylmethanesulfonate?
The IUPAC name of ethyl oxetan-2-ylmethanesulfonate (CID 91340931) is ethyl oxetan-2-ylmethanesulfonate.
What is the SMILES notation for ethyl oxetan-2-ylmethanesulfonate?
The canonical SMILES for ethyl oxetan-2-ylmethanesulfonate is CCOS(=O)(=O)CC1CCO1.
What is the InChIKey of ethyl oxetan-2-ylmethanesulfonate?
The InChIKey is BTRGNCIWROXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-10-11(7,8)5-6-3-4-9-6/h6H,2-5H2,1H3.
What are the key properties of ethyl oxetan-2-ylmethanesulfonate?
ethyl oxetan-2-ylmethanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl oxetan-2-ylmethanesulfonate is sourced from PubChem (CID 91340931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).