sodium (1,1-dioxothiolan-2-yl)methanesulfinate

C5H9NaO4S2 — CID 165450276

IUPACsodium (1,1-dioxothiolan-2-yl)methanesulfinate
SMILESO=S([O-])CC1CCCS1(=O)=O.[Na+]
InChIInChI=1S/C5H10O4S2.Na/c6-10(7)4-5-2-1-3-11(5,8)9;/h5H,1-4H2,(H,6,7);/q;+1/p-1
InChIKeyZGKNFTGLCDKYOP-UHFFFAOYSA-M
MW220.25 g/mol
LogP-3.55
Rot. Bonds2

About sodium (1,1-dioxothiolan-2-yl)methanesulfinate

sodium (1,1-dioxothiolan-2-yl)methanesulfinate (PubChem CID 165450276) has the molecular formula C5H9NaO4S2 and a molecular weight of 220.25 g/mol. Its IUPAC name is sodium (1,1-dioxothiolan-2-yl)methanesulfinate.

Molecular Properties

Compound Namesodium (1,1-dioxothiolan-2-yl)methanesulfinate
PubChem CID165450276
Molecular FormulaC5H9NaO4S2
Molecular Weight220.25 g/mol
Exact Mass219.98
IUPAC Namesodium (1,1-dioxothiolan-2-yl)methanesulfinate
SMILESO=S([O-])CC1CCCS1(=O)=O.[Na+]
InChIInChI=1S/C5H10O4S2.Na/c6-10(7)4-5-2-1-3-11(5,8)9;/h5H,1-4H2,(H,6,7);/q;+1/p-1
InChIKeyZGKNFTGLCDKYOP-UHFFFAOYSA-M
XLogP-3.55
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-3.55
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 (1,1-dioxothiolan-2-yl)methanesulfinate?
The IUPAC name of sodium (1,1-dioxothiolan-2-yl)methanesulfinate (CID 165450276) is sodium (1,1-dioxothiolan-2-yl)methanesulfinate.
What is the SMILES notation for sodium (1,1-dioxothiolan-2-yl)methanesulfinate?
The canonical SMILES for sodium (1,1-dioxothiolan-2-yl)methanesulfinate is O=S([O-])CC1CCCS1(=O)=O.[Na+].
What is the InChIKey of sodium (1,1-dioxothiolan-2-yl)methanesulfinate?
The InChIKey is ZGKNFTGLCDKYOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S2.Na/c6-10(7)4-5-2-1-3-11(5,8)9;/h5H,1-4H2,(H,6,7);/q;+1/p-1.
What are the key properties of sodium (1,1-dioxothiolan-2-yl)methanesulfinate?
sodium (1,1-dioxothiolan-2-yl)methanesulfinate has a molecular weight of 220.25 g/mol, XLogP of -3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1,1-dioxothiolan-2-yl)methanesulfinate is sourced from PubChem (CID 165450276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).