sodium oxolan-3-ylmethanesulfonate

C5H9NaO4S — CID 23670188

IUPACsodium oxolan-3-ylmethanesulfonate
SMILESO=S(=O)([O-])CC1CCOC1.[Na+]
InChIInChI=1S/C5H10O4S.Na/c6-10(7,8)4-5-1-2-9-3-5;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyDLKLFNGLPFLGCL-UHFFFAOYSA-M
MW188.18 g/mol
LogP-3.43
Rot. Bonds2

About sodium oxolan-3-ylmethanesulfonate

sodium oxolan-3-ylmethanesulfonate (PubChem CID 23670188) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium oxolan-3-ylmethanesulfonate.

Molecular Properties

Compound Namesodium oxolan-3-ylmethanesulfonate
PubChem CID23670188
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium oxolan-3-ylmethanesulfonate
SMILESO=S(=O)([O-])CC1CCOC1.[Na+]
InChIInChI=1S/C5H10O4S.Na/c6-10(7,8)4-5-1-2-9-3-5;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyDLKLFNGLPFLGCL-UHFFFAOYSA-M
XLogP-3.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium oxolan-3-ylmethanesulfonate?
The IUPAC name of sodium oxolan-3-ylmethanesulfonate (CID 23670188) is sodium oxolan-3-ylmethanesulfonate.
What is the SMILES notation for sodium oxolan-3-ylmethanesulfonate?
The canonical SMILES for sodium oxolan-3-ylmethanesulfonate is O=S(=O)([O-])CC1CCOC1.[Na+].
What is the InChIKey of sodium oxolan-3-ylmethanesulfonate?
The InChIKey is DLKLFNGLPFLGCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c6-10(7,8)4-5-1-2-9-3-5;/h5H,1-4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium oxolan-3-ylmethanesulfonate?
sodium oxolan-3-ylmethanesulfonate has a molecular weight of 188.18 g/mol, XLogP of -3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oxolan-3-ylmethanesulfonate is sourced from PubChem (CID 23670188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).