sodium 5,5-dimethyloxolane-3-sulfinate

C6H11NaO3S — CID 165450481

IUPACsodium 5,5-dimethyloxolane-3-sulfinate
SMILESCC1(C)CC(S(=O)[O-])CO1.[Na+]
InChIInChI=1S/C6H12O3S.Na/c1-6(2)3-5(4-9-6)10(7)8;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyNIFQRYOVRANEKC-UHFFFAOYSA-M
MW186.21 g/mol
LogP-2.56
Rot. Bonds1

About sodium 5,5-dimethyloxolane-3-sulfinate

sodium 5,5-dimethyloxolane-3-sulfinate (PubChem CID 165450481) has the molecular formula C6H11NaO3S and a molecular weight of 186.21 g/mol. Its IUPAC name is sodium 5,5-dimethyloxolane-3-sulfinate.

Molecular Properties

Compound Namesodium 5,5-dimethyloxolane-3-sulfinate
PubChem CID165450481
Molecular FormulaC6H11NaO3S
Molecular Weight186.21 g/mol
Exact Mass186.03
IUPAC Namesodium 5,5-dimethyloxolane-3-sulfinate
SMILESCC1(C)CC(S(=O)[O-])CO1.[Na+]
InChIInChI=1S/C6H12O3S.Na/c1-6(2)3-5(4-9-6)10(7)8;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyNIFQRYOVRANEKC-UHFFFAOYSA-M
XLogP-2.56
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-dimethyloxolane-3-sulfinate?
The IUPAC name of sodium 5,5-dimethyloxolane-3-sulfinate (CID 165450481) is sodium 5,5-dimethyloxolane-3-sulfinate.
What is the SMILES notation for sodium 5,5-dimethyloxolane-3-sulfinate?
The canonical SMILES for sodium 5,5-dimethyloxolane-3-sulfinate is CC1(C)CC(S(=O)[O-])CO1.[Na+].
What is the InChIKey of sodium 5,5-dimethyloxolane-3-sulfinate?
The InChIKey is NIFQRYOVRANEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3S.Na/c1-6(2)3-5(4-9-6)10(7)8;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 5,5-dimethyloxolane-3-sulfinate?
sodium 5,5-dimethyloxolane-3-sulfinate has a molecular weight of 186.21 g/mol, XLogP of -2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-dimethyloxolane-3-sulfinate is sourced from PubChem (CID 165450481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).