sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate

C5H9NaO6S2 — CID 103574113

IUPACsodium 3-hydroxy-1,1-dioxothiane-3-sulfonate
SMILESO=S1(=O)CCCC(O)(S(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C5H10O6S2.Na/c6-5(13(9,10)11)2-1-3-12(7,8)4-5;/h6H,1-4H2,(H,9,10,11);/q;+1/p-1
InChIKeyMVNIOVZYDRKEHD-UHFFFAOYSA-M
MW252.24 g/mol
LogP-4.57
Rot. Bonds1

About sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate

sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate (PubChem CID 103574113) has the molecular formula C5H9NaO6S2 and a molecular weight of 252.24 g/mol. Its IUPAC name is sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-1,1-dioxothiane-3-sulfonate
PubChem CID103574113
Molecular FormulaC5H9NaO6S2
Molecular Weight252.24 g/mol
Exact Mass251.97
IUPAC Namesodium 3-hydroxy-1,1-dioxothiane-3-sulfonate
SMILESO=S1(=O)CCCC(O)(S(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C5H10O6S2.Na/c6-5(13(9,10)11)2-1-3-12(7,8)4-5;/h6H,1-4H2,(H,9,10,11);/q;+1/p-1
InChIKeyMVNIOVZYDRKEHD-UHFFFAOYSA-M
XLogP-4.57
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 5-4.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1,1-dioxothian-3-ol
CID 83683380
sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate
CID 103574224
1-methylsulfonylcyclohexan-1-ol
CID 91081650
1,1-dioxo-3-prop-2-enylthian-3-ol
CID 165441258
3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
CID 66322761
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
(4S)-8λ6-thia-1-azaspiro[3.5]nonane 8,8-dioxide
CID 124509913
8λ6-thia-1-azaspiro[3.5]nonane 8,8-dioxide;hydrochloride
CID 138040668
(6R)-8λ6-thia-1-azaspiro[5.5]undecane 8,8-dioxide
CID 124505621
3-ethyl-1,1-dioxothiane-3-carboxylic acid
CID 84779128
N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide
CID 166400146
sodium 1-hydroxy-2-methylcyclopentane-1-sulfonate
CID 103574475

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate?
The IUPAC name of sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate (CID 103574113) is sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate?
The canonical SMILES for sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate is O=S1(=O)CCCC(O)(S(=O)(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate?
The InChIKey is MVNIOVZYDRKEHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O6S2.Na/c6-5(13(9,10)11)2-1-3-12(7,8)4-5;/h6H,1-4H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate?
sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate has a molecular weight of 252.24 g/mol, XLogP of -4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-1,1-dioxothiane-3-sulfonate is sourced from PubChem (CID 103574113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).