sodium 3-methyloxirane-2-sulfonate

C3H5NaO4S — CID 88774048

IUPACsodium 3-methyloxirane-2-sulfonate
SMILESCC1OC1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O4S.Na/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyHSPWFXQEBUWZSG-UHFFFAOYSA-M
MW160.13 g/mol
LogP-3.72
Rot. Bonds1

About sodium 3-methyloxirane-2-sulfonate

sodium 3-methyloxirane-2-sulfonate (PubChem CID 88774048) has the molecular formula C3H5NaO4S and a molecular weight of 160.13 g/mol. Its IUPAC name is sodium 3-methyloxirane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-methyloxirane-2-sulfonate
PubChem CID88774048
Molecular FormulaC3H5NaO4S
Molecular Weight160.13 g/mol
Exact Mass159.98
IUPAC Namesodium 3-methyloxirane-2-sulfonate
SMILESCC1OC1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O4S.Na/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyHSPWFXQEBUWZSG-UHFFFAOYSA-M
XLogP-3.72
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-3.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methyloxirane-2-sulfonate?
The IUPAC name of sodium 3-methyloxirane-2-sulfonate (CID 88774048) is sodium 3-methyloxirane-2-sulfonate.
What is the SMILES notation for sodium 3-methyloxirane-2-sulfonate?
The canonical SMILES for sodium 3-methyloxirane-2-sulfonate is CC1OC1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methyloxirane-2-sulfonate?
The InChIKey is HSPWFXQEBUWZSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O4S.Na/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 3-methyloxirane-2-sulfonate?
sodium 3-methyloxirane-2-sulfonate has a molecular weight of 160.13 g/mol, XLogP of -3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyloxirane-2-sulfonate is sourced from PubChem (CID 88774048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).