disodium;oxolan-2-one;sulfate

C4H6Na2O6S — CID 172781465

IUPACdisodium;oxolan-2-one;sulfate
SMILESO=C1CCCO1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H6O2.2Na.H2O4S/c5-4-2-1-3-6-4;;;1-5(2,3)4/h1-3H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyOHWQGWIMVXZQGQ-UHFFFAOYSA-L
MW228.13 g/mol
LogP-7.01
Rot. Bonds

About disodium;oxolan-2-one;sulfate

disodium;oxolan-2-one;sulfate (PubChem CID 172781465) has the molecular formula C4H6Na2O6S and a molecular weight of 228.13 g/mol. Its IUPAC name is disodium;oxolan-2-one;sulfate.

Molecular Properties

Compound Namedisodium;oxolan-2-one;sulfate
PubChem CID172781465
Molecular FormulaC4H6Na2O6S
Molecular Weight228.13 g/mol
Exact Mass227.97
IUPAC Namedisodium;oxolan-2-one;sulfate
SMILESO=C1CCCO1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H6O2.2Na.H2O4S/c5-4-2-1-3-6-4;;;1-5(2,3)4/h1-3H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyOHWQGWIMVXZQGQ-UHFFFAOYSA-L
XLogP-7.01
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 5-7.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(213C)oxolan-2-one
CID 175700736
oxolan-2-one;yttrium
CID 157257098
oxolan-2-one;silver
CID 175854718
oxolan-2-one;hydrate;hydrochloride
CID 174376382
oxolan-2-one;propane
CID 91446607
oxane-2,6-dione;oxolan-2-one
CID 87464853
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
oxolan-2-one;1,1,2,2-tetrachloroethene
CID 87987931
methylsulfinylmethane;oxolan-2-one
CID 18353886
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471

Frequently Asked Questions

What is the IUPAC name of disodium;oxolan-2-one;sulfate?
The IUPAC name of disodium;oxolan-2-one;sulfate (CID 172781465) is disodium;oxolan-2-one;sulfate.
What is the SMILES notation for disodium;oxolan-2-one;sulfate?
The canonical SMILES for disodium;oxolan-2-one;sulfate is O=C1CCCO1.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;oxolan-2-one;sulfate?
The InChIKey is OHWQGWIMVXZQGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O2.2Na.H2O4S/c5-4-2-1-3-6-4;;;1-5(2,3)4/h1-3H2;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;oxolan-2-one;sulfate?
disodium;oxolan-2-one;sulfate has a molecular weight of 228.13 g/mol, XLogP of -7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;oxolan-2-one;sulfate is sourced from PubChem (CID 172781465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).