acetyloxymethanesulfonate

C3H5O5S- — CID 59148754

IUPACacetyloxymethanesulfonate
SMILESCC(=O)OCS(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-3(4)8-2-9(5,6)7/h2H2,1H3,(H,5,6,7)/p-1
InChIKeyKOJRFUPYYSJFCF-UHFFFAOYSA-M
MW153.13 g/mol
LogP-0.95
Rot. Bonds2

About acetyloxymethanesulfonate

acetyloxymethanesulfonate (PubChem CID 59148754) has the molecular formula C3H5O5S- and a molecular weight of 153.13 g/mol. Its IUPAC name is acetyloxymethanesulfonate.

Molecular Properties

Compound Nameacetyloxymethanesulfonate
PubChem CID59148754
Molecular FormulaC3H5O5S-
Molecular Weight153.13 g/mol
Exact Mass152.99
IUPAC Nameacetyloxymethanesulfonate
SMILESCC(=O)OCS(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-3(4)8-2-9(5,6)7/h2H2,1H3,(H,5,6,7)/p-1
InChIKeyKOJRFUPYYSJFCF-UHFFFAOYSA-M
XLogP-0.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethanesulfonate?
The IUPAC name of acetyloxymethanesulfonate (CID 59148754) is acetyloxymethanesulfonate.
What is the SMILES notation for acetyloxymethanesulfonate?
The canonical SMILES for acetyloxymethanesulfonate is CC(=O)OCS(=O)(=O)[O-].
What is the InChIKey of acetyloxymethanesulfonate?
The InChIKey is KOJRFUPYYSJFCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O5S/c1-3(4)8-2-9(5,6)7/h2H2,1H3,(H,5,6,7)/p-1.
What are the key properties of acetyloxymethanesulfonate?
acetyloxymethanesulfonate has a molecular weight of 153.13 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethanesulfonate is sourced from PubChem (CID 59148754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).