sodium (4-methyloxan-4-yl)methanesulfinate

C7H13NaO3S — CID 165449192

IUPACsodium (4-methyloxan-4-yl)methanesulfinate
SMILESCC1(CS(=O)[O-])CCOCC1.[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-7(6-11(8)9)2-4-10-5-3-7;/h2-6H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyJSNSDLWPHLMAOS-UHFFFAOYSA-M
MW200.23 g/mol
LogP-2.31
Rot. Bonds2

About sodium (4-methyloxan-4-yl)methanesulfinate

sodium (4-methyloxan-4-yl)methanesulfinate (PubChem CID 165449192) has the molecular formula C7H13NaO3S and a molecular weight of 200.23 g/mol. Its IUPAC name is sodium (4-methyloxan-4-yl)methanesulfinate.

Molecular Properties

Compound Namesodium (4-methyloxan-4-yl)methanesulfinate
PubChem CID165449192
Molecular FormulaC7H13NaO3S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Namesodium (4-methyloxan-4-yl)methanesulfinate
SMILESCC1(CS(=O)[O-])CCOCC1.[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-7(6-11(8)9)2-4-10-5-3-7;/h2-6H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyJSNSDLWPHLMAOS-UHFFFAOYSA-M
XLogP-2.31
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-2.31
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 (4-methyloxan-4-yl)methanesulfinate?
The IUPAC name of sodium (4-methyloxan-4-yl)methanesulfinate (CID 165449192) is sodium (4-methyloxan-4-yl)methanesulfinate.
What is the SMILES notation for sodium (4-methyloxan-4-yl)methanesulfinate?
The canonical SMILES for sodium (4-methyloxan-4-yl)methanesulfinate is CC1(CS(=O)[O-])CCOCC1.[Na+].
What is the InChIKey of sodium (4-methyloxan-4-yl)methanesulfinate?
The InChIKey is JSNSDLWPHLMAOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3S.Na/c1-7(6-11(8)9)2-4-10-5-3-7;/h2-6H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium (4-methyloxan-4-yl)methanesulfinate?
sodium (4-methyloxan-4-yl)methanesulfinate has a molecular weight of 200.23 g/mol, XLogP of -2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-methyloxan-4-yl)methanesulfinate is sourced from PubChem (CID 165449192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).