sodium (4-cyanooxan-4-yl)methanesulfinate

C7H10NNaO3S — CID 165449640

IUPACsodium (4-cyanooxan-4-yl)methanesulfinate
SMILESN#CC1(CS(=O)[O-])CCOCC1.[Na+]
InChIInChI=1S/C7H11NO3S.Na/c8-5-7(6-12(9)10)1-3-11-4-2-7;/h1-4,6H2,(H,9,10);/q;+1/p-1
InChIKeyOIQMPVMWYSCFHX-UHFFFAOYSA-M
MW211.22 g/mol
LogP-2.81
Rot. Bonds2

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

sodium (4-cyanooxan-4-yl)methanesulfinate (PubChem CID 165449640) has the molecular formula C7H10NNaO3S and a molecular weight of 211.22 g/mol. Its IUPAC name is sodium (4-cyanooxan-4-yl)methanesulfinate.

Molecular Properties

Compound Namesodium (4-cyanooxan-4-yl)methanesulfinate
PubChem CID165449640
Molecular FormulaC7H10NNaO3S
Molecular Weight211.22 g/mol
Exact Mass211.03
IUPAC Namesodium (4-cyanooxan-4-yl)methanesulfinate
SMILESN#CC1(CS(=O)[O-])CCOCC1.[Na+]
InChIInChI=1S/C7H11NO3S.Na/c8-5-7(6-12(9)10)1-3-11-4-2-7;/h1-4,6H2,(H,9,10);/q;+1/p-1
InChIKeyOIQMPVMWYSCFHX-UHFFFAOYSA-M
XLogP-2.81
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyanooxan-4-yl)methanesulfinate?
The IUPAC name of sodium (4-cyanooxan-4-yl)methanesulfinate (CID 165449640) is sodium (4-cyanooxan-4-yl)methanesulfinate.
What is the SMILES notation for sodium (4-cyanooxan-4-yl)methanesulfinate?
The canonical SMILES for sodium (4-cyanooxan-4-yl)methanesulfinate is N#CC1(CS(=O)[O-])CCOCC1.[Na+].
What is the InChIKey of sodium (4-cyanooxan-4-yl)methanesulfinate?
The InChIKey is OIQMPVMWYSCFHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO3S.Na/c8-5-7(6-12(9)10)1-3-11-4-2-7;/h1-4,6H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium (4-cyanooxan-4-yl)methanesulfinate?
sodium (4-cyanooxan-4-yl)methanesulfinate has a molecular weight of 211.22 g/mol, XLogP of -2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-cyanooxan-4-yl)methanesulfinate is sourced from PubChem (CID 165449640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).