[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate

C5H10O7S2 — CID 129389133

IUPAC[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
SMILESCCS(=O)(=O)OC[C@@H]1COS(=O)(=O)O1
InChIInChI=1S/C5H10O7S2/c1-2-13(6,7)10-3-5-4-11-14(8,9)12-5/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyQIMBXRIKXFKTLQ-RXMQYKEDSA-N
MW246.26 g/mol
LogP-0.99
Rot. Bonds4

About [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate

[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate (PubChem CID 129389133) has the molecular formula C5H10O7S2 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate.

Molecular Properties

Compound Name[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
PubChem CID129389133
Molecular FormulaC5H10O7S2
Molecular Weight246.26 g/mol
Exact Mass245.99
IUPAC Name[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
SMILESCCS(=O)(=O)OC[C@@H]1COS(=O)(=O)O1
InChIInChI=1S/C5H10O7S2/c1-2-13(6,7)10-3-5-4-11-14(8,9)12-5/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyQIMBXRIKXFKTLQ-RXMQYKEDSA-N
XLogP-0.99
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(ethoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 153262727
(4S)-4-(butoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 90323097
bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate
CID 170018991
4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
CID 163555955
cyclopropylmethyl ethanesulfonate
CID 139839990
sodium;hydride;propyl oxiran-2-ylmethanesulfonate
CID 174960442
(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate
CID 162005537
4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one
CID 167202699
4-iodo-1,3,2-dioxathiolane 2,2-dioxide
CID 90360634
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
dioxan-4-yl ethanesulfonate
CID 175221375

Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate?
The IUPAC name of [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate (CID 129389133) is [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate.
What is the SMILES notation for [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate?
The canonical SMILES for [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate is CCS(=O)(=O)OC[C@@H]1COS(=O)(=O)O1.
What is the InChIKey of [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate?
The InChIKey is QIMBXRIKXFKTLQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H10O7S2/c1-2-13(6,7)10-3-5-4-11-14(8,9)12-5/h5H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate?
[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate has a molecular weight of 246.26 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate is sourced from PubChem (CID 129389133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).